(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C55H76N16O10 — CID 88590678

IUPAC(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC1=O
InChIInChI=1S/C55H76N16O10/c1-32(81-31-35-17-7-4-8-18-35)46-53(80)70-42(27-34-15-5-3-6-16-34)50(77)67-41(23-14-26-63-55(59)60)49(76)68-43(28-36-30-64-38-20-10-9-19-37(36)38)51(78)66-39(47(56)74)21-11-12-24-61-45(73)29-44(52(79)71-46)69-48(75)40(65-33(2)72)22-13-25-62-54(57)58/h3-10,15-20,30,32,39-44,46,64H,11-14,21-29,31H2,1-2H3,(H2,56,74)(H,61,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,75)(H,70,80)(H,71,79)(H4,57,58,62)(H4,59,60,63)/t32-,39+,40+,41+,42-,43+,44+,46+/m1/s1
InChIKeyGCINIDMNPXJOFV-DIRWFXFJSA-N
MW1121.31 g/mol
LogP-1.75
Rot. Bonds20

About (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 88590678) has the molecular formula C55H76N16O10 and a molecular weight of 1121.31 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
PubChem CID88590678
Molecular FormulaC55H76N16O10
Molecular Weight1121.31 g/mol
Exact Mass1120.59
IUPAC Name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC1=O
InChIInChI=1S/C55H76N16O10/c1-32(81-31-35-17-7-4-8-18-35)46-53(80)70-42(27-34-15-5-3-6-16-34)50(77)67-41(23-14-26-63-55(59)60)49(76)68-43(28-36-30-64-38-20-10-9-19-37(36)38)51(78)66-39(47(56)74)21-11-12-24-61-45(73)29-44(52(79)71-46)69-48(75)40(65-33(2)72)22-13-25-62-54(57)58/h3-10,15-20,30,32,39-44,46,64H,11-14,21-29,31H2,1-2H3,(H2,56,74)(H,61,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,75)(H,70,80)(H,71,79)(H4,57,58,62)(H4,59,60,63)/t32-,39+,40+,41+,42-,43+,44+,46+/m1/s1
InChIKeyGCINIDMNPXJOFV-DIRWFXFJSA-N
XLogP-1.75
TPSA429.71 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.31
LogP ≤ 5-1.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

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'}

Analyze (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 88590678) is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.
What is the SMILES notation for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The canonical SMILES for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)OCc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
The InChIKey is GCINIDMNPXJOFV-DIRWFXFJSA-N. The full InChI is InChI=1S/C55H76N16O10/c1-32(81-31-35-17-7-4-8-18-35)46-53(80)70-42(27-34-15-5-3-6-16-34)50(77)67-41(23-14-26-63-55(59)60)49(76)68-43(28-36-30-64-38-20-10-9-19-37(36)38)51(78)66-39(47(56)74)21-11-12-24-61-45(73)29-44(52(79)71-46)69-48(75)40(65-33(2)72)22-13-25-62-54(57)58/h3-10,15-20,30,32,39-44,46,64H,11-14,21-29,31H2,1-2H3,(H2,56,74)(H,61,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,75)(H,70,80)(H,71,79)(H4,57,58,62)(H4,59,60,63)/t32-,39+,40+,41+,42-,43+,44+,46+/m1/s1.
What are the key properties of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1121.31 g/mol, XLogP of -1.75, 20 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-12-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 88590678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).