2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide

C46H66N22O12 — CID 59991712

IUPAC2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide
SMILESCOCCN(CCOC)C1=c2cc3ccccc3cc2=CC1C(CO)C(=O)NC(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N)C(N)=O)c1ccccc1
InChIInChI=1S/C46H66N22O12/c1-79-14-12-68(13-15-80-2)28-24-17-22-11-7-6-10-21(22)16-23(24)18-25(28)26(19-69)35(71)67-42(78)41(77)57-27(20-8-4-3-5-9-20)36(72)59-32(64-44(51)52)38(74)61-34(66-46(55)56)40(76)62-33(65-45(53)54)39(75)60-31(63-43(49)50)37(73)58-29(47)30(48)70/h3-11,16-18,25-27,29,31-34,42,69,78H,12-15,19,47H2,1-2H3,(H2,48,70)(H,57,77)(H,58,73)(H,59,72)(H,60,75)(H,61,74)(H,62,76)(H,67,71)(H4,49,50,63)(H4,51,52,64)(H4,53,54,65)(H4,55,56,66)
InChIKeyNVEDTEDEUXQMNY-UHFFFAOYSA-N
MW1119.18 g/mol
LogP-11.40
Rot. Bonds29

About 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide

2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide (PubChem CID 59991712) has the molecular formula C46H66N22O12 and a molecular weight of 1119.18 g/mol. Its IUPAC name is 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide
PubChem CID59991712
Molecular FormulaC46H66N22O12
Molecular Weight1119.18 g/mol
Exact Mass1118.52
IUPAC Name2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide
SMILESCOCCN(CCOC)C1=c2cc3ccccc3cc2=CC1C(CO)C(=O)NC(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N)C(N)=O)c1ccccc1
InChIInChI=1S/C46H66N22O12/c1-79-14-12-68(13-15-80-2)28-24-17-22-11-7-6-10-21(22)16-23(24)18-25(28)26(19-69)35(71)67-42(78)41(77)57-27(20-8-4-3-5-9-20)36(72)59-32(64-44(51)52)38(74)61-34(66-46(55)56)40(76)62-33(65-45(53)54)39(75)60-31(63-43(49)50)37(73)58-29(47)30(48)70/h3-11,16-18,25-27,29,31-34,42,69,78H,12-15,19,47H2,1-2H3,(H2,48,70)(H,57,77)(H,58,73)(H,59,72)(H,60,75)(H,61,74)(H,62,76)(H,67,71)(H4,49,50,63)(H4,51,52,64)(H4,53,54,65)(H4,55,56,66)
InChIKeyNVEDTEDEUXQMNY-UHFFFAOYSA-N
XLogP-11.40
TPSA592.57 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.18
LogP ≤ 5-11.40
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide with MolForge

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Related Compounds

3-amino-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]naphthalene-2-carboxamide
CID 59385850
N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]quinoline-2-carboxamide
CID 59385824
2-amino-4-(diaminomethylideneamino)-4-[[2-(diaminomethylideneamino)-2-[[2-(diaminomethylideneamino)-2-[[2-(diaminomethylideneamino)-2-[[2-(2-hydroxypropanoylamino)-2-phenylacetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-oxobutanamide
CID 59991720
2-[[2-[[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]amino]-2-hydroxyacetyl]amino]-N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 59386067
N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide;N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-hydroxyacetyl]amino]-2-phenylacetamide;N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[2-hydroxy-2-[(2-hydroxy-5-methoxyphenyl)methylamino]acetyl]amino]-2-phenylacetamide;N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[2-hydroxy-2-[(4-hydroxyphenyl)methylamino]acetyl]amino]-2-phenylacetamide;N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[2-hydroxy-2-[(4-methoxyphenyl)methylamino]acetyl]amino]-2-phenylacetamide
CID 158425005
N-[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[[2-hydroxy-2-(phenanthro[9,10-d]imidazol-2-ylideneamino)acetyl]amino]-2-phenylacetamide
CID 59385828
2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 59386079
2-amino-N-(2-amino-2-oxo-1-phenylethyl)-3-methoxypropanamide;hydrochloride
CID 120984398
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
CID 59385966
[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]amino]-5-(trichloromethyl)-3-pyridinyl]-methylidyneazanium
CID 59386040
(2S)-2-amino-N-(2-amino-2-oxo-1-phenylethyl)propanamide
CID 119276132
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(2,4-dimethoxyphenyl)methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
CID 59386004

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide?
The IUPAC name of 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide (CID 59991712) is 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide.
What is the SMILES notation for 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide?
The canonical SMILES for 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide is COCCN(CCOC)C1=c2cc3ccccc3cc2=CC1C(CO)C(=O)NC(O)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N)C(N)=O)c1ccccc1.
What is the InChIKey of 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide?
The InChIKey is NVEDTEDEUXQMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N22O12/c1-79-14-12-68(13-15-80-2)28-24-17-22-11-7-6-10-21(22)16-23(24)18-25(28)26(19-69)35(71)67-42(78)41(77)57-27(20-8-4-3-5-9-20)36(72)59-32(64-44(51)52)38(74)61-34(66-46(55)56)40(76)62-33(65-45(53)54)39(75)60-31(63-43(49)50)37(73)58-29(47)30(48)70/h3-11,16-18,25-27,29,31-34,42,69,78H,12-15,19,47H2,1-2H3,(H2,48,70)(H,57,77)(H,58,73)(H,59,72)(H,60,75)(H,61,74)(H,62,76)(H,67,71)(H4,49,50,63)(H4,51,52,64)(H4,53,54,65)(H4,55,56,66).
What are the key properties of 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide?
2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide has a molecular weight of 1119.18 g/mol, XLogP of -11.40, 29 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-methoxyethyl)amino]-2H-cyclopenta[b]naphthalen-2-yl]-N-[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-3-hydroxypropanamide is sourced from PubChem (CID 59991712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).