(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

C38H62N12O9 — CID 70660654

IUPAC(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCN)NC1=O
InChIInChI=1S/C38H62N12O9/c1-4-5-8-26(45-22(2)51)33(54)49-29-15-16-31(52)43-20-17-25(32(40)53)46-34(55)28(10-7-19-44-38(41)42)48-37(58)30(21-23-11-13-24(59-3)14-12-23)50-35(56)27(9-6-18-39)47-36(29)57/h11-14,25-30H,4-10,15-21,39H2,1-3H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t25-,26-,27-,28-,29-,30+/m0/s1
InChIKeyYBFOIBVCFAUHLZ-NXUCNJKMSA-N
MW830.99 g/mol
LogP-3.07
Rot. Bonds17

About (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (PubChem CID 70660654) has the molecular formula C38H62N12O9 and a molecular weight of 830.99 g/mol. Its IUPAC name is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.

Molecular Properties

Compound Name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
PubChem CID70660654
Molecular FormulaC38H62N12O9
Molecular Weight830.99 g/mol
Exact Mass830.48
IUPAC Name(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCN)NC1=O
InChIInChI=1S/C38H62N12O9/c1-4-5-8-26(45-22(2)51)33(54)49-29-15-16-31(52)43-20-17-25(32(40)53)46-34(55)28(10-7-19-44-38(41)42)48-37(58)30(21-23-11-13-24(59-3)14-12-23)50-35(56)27(9-6-18-39)47-36(29)57/h11-14,25-30H,4-10,15-21,39H2,1-3H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t25-,26-,27-,28-,29-,30+/m0/s1
InChIKeyYBFOIBVCFAUHLZ-NXUCNJKMSA-N
XLogP-3.07
TPSA346.44 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 5-3.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The IUPAC name of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide (CID 70660654) is (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide.
What is the SMILES notation for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The canonical SMILES for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCN)NC1=O.
What is the InChIKey of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
The InChIKey is YBFOIBVCFAUHLZ-NXUCNJKMSA-N. The full InChI is InChI=1S/C38H62N12O9/c1-4-5-8-26(45-22(2)51)33(54)49-29-15-16-31(52)43-20-17-25(32(40)53)46-34(55)28(10-7-19-44-38(41)42)48-37(58)30(21-23-11-13-24(59-3)14-12-23)50-35(56)27(9-6-18-39)47-36(29)57/h11-14,25-30H,4-10,15-21,39H2,1-3H3,(H2,40,53)(H,43,52)(H,45,51)(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H4,41,42,44)/t25-,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide?
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide has a molecular weight of 830.99 g/mol, XLogP of -3.07, 17 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-2-(3-aminopropyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-methoxyphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide is sourced from PubChem (CID 70660654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).