N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide

C53H74N10O7 — CID 142088776

IUPACN-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
SMILESCCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(C)(N[C@@H](Cc2ccc(C)c3c2CC=CC2CC32)C(=O)NCC(N)=O)OC)CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C53H74N10O7/c1-6-7-21-46(65)62-53(24-27-63(28-25-53)38-17-12-18-39(32-38)69-4)50(68)59-42(29-35-14-9-8-10-15-35)49(67)60-44(20-13-26-57-51(55)56)52(3,70-5)61-43(48(66)58-33-45(54)64)31-37-23-22-34(2)47-40(37)19-11-16-36-30-41(36)47/h8-12,14-18,22-23,32,36,41-44,61H,6-7,13,19-21,24-31,33H2,1-5H3,(H2,54,64)(H,58,66)(H,59,68)(H,60,67)(H,62,65)(H4,55,56,57)/t36?,41?,42-,43+,44?,52?/m1/s1
InChIKeyODXKPZWMPNVBML-BYEZRECSSA-N
MW963.24 g/mol
LogP3.30
Rot. Bonds25

About N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide

N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide (PubChem CID 142088776) has the molecular formula C53H74N10O7 and a molecular weight of 963.24 g/mol. Its IUPAC name is N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
PubChem CID142088776
Molecular FormulaC53H74N10O7
Molecular Weight963.24 g/mol
Exact Mass962.57
IUPAC NameN-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
SMILESCCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(C)(N[C@@H](Cc2ccc(C)c3c2CC=CC2CC32)C(=O)NCC(N)=O)OC)CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C53H74N10O7/c1-6-7-21-46(65)62-53(24-27-63(28-25-53)38-17-12-18-39(32-38)69-4)50(68)59-42(29-35-14-9-8-10-15-35)49(67)60-44(20-13-26-57-51(55)56)52(3,70-5)61-43(48(66)58-33-45(54)64)31-37-23-22-34(2)47-40(37)19-11-16-36-30-41(36)47/h8-12,14-18,22-23,32,36,41-44,61H,6-7,13,19-21,24-31,33H2,1-5H3,(H2,54,64)(H,58,66)(H,59,68)(H,60,67)(H,62,65)(H4,55,56,57)/t36?,41?,42-,43+,44?,52?/m1/s1
InChIKeyODXKPZWMPNVBML-BYEZRECSSA-N
XLogP3.30
TPSA257.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.24
LogP ≤ 53.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide with MolForge

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Related Compounds

N-[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide
CID 21350666
N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pentanoylamino)-1-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 59077875
(3S)-3-amino-4-[[4-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-(3-methoxyphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
CID 10170268
N-[1-[[1-[[1-[(3-amino-3-oxopropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
CID 21350542
N-[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 21350599
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-bromo-2-(pentanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 101211763
N-[1-[[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-methyl-4-phenylcyclohexane-1-carboxamide
CID 142088713
N-[1-[[6-[[amino(anilino)methylidene]amino]-1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(butanoylamino)-4-phenylcyclohexane-1-carboxamide
CID 21350543
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18243560
(2S)-2-amino-N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175908134
1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 11682835
1-acetamido-N-[1-[[1-[(1-amino-1-oxobutan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 21350554

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide (CID 142088776) is N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide is CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(C)(N[C@@H](Cc2ccc(C)c3c2CC=CC2CC32)C(=O)NCC(N)=O)OC)CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?
The InChIKey is ODXKPZWMPNVBML-BYEZRECSSA-N. The full InChI is InChI=1S/C53H74N10O7/c1-6-7-21-46(65)62-53(24-27-63(28-25-53)38-17-12-18-39(32-38)69-4)50(68)59-42(29-35-14-9-8-10-15-35)49(67)60-44(20-13-26-57-51(55)56)52(3,70-5)61-43(48(66)58-33-45(54)64)31-37-23-22-34(2)47-40(37)19-11-16-36-30-41(36)47/h8-12,14-18,22-23,32,36,41-44,61H,6-7,13,19-21,24-31,33H2,1-5H3,(H2,54,64)(H,58,66)(H,59,68)(H,60,67)(H,62,65)(H4,55,56,57)/t36?,41?,42-,43+,44?,52?/m1/s1.
What are the key properties of N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide?
N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide has a molecular weight of 963.24 g/mol, XLogP of 3.30, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(12-methyl-9-tricyclo[6.4.0.02,4]dodeca-1(12),5,8,10-tetraenyl)-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-methoxyhexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-(3-methoxyphenyl)-4-(pentanoylamino)piperidine-4-carboxamide is sourced from PubChem (CID 142088776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).