(4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide

C51H69N17O8 — CID 118722937

IUPAC(4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCc2cn(nn2)CC[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](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)61-39-18-10-14-33-28-68(67-66-33)22-20-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-47(73)40(19-11-21-56-51(53)54)62-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-46(39)72)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,71)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
InChIKeyOGFCDQWHBMDEHB-PMHRFVFWSA-N
MW1048.22 g/mol
LogP-0.92
Rot. Bonds17

About (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide

(4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide (PubChem CID 118722937) has the molecular formula C51H69N17O8 and a molecular weight of 1048.22 g/mol. Its IUPAC name is (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide
PubChem CID118722937
Molecular FormulaC51H69N17O8
Molecular Weight1048.22 g/mol
Exact Mass1047.55
IUPAC Name(4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide
SMILESCCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCc2cn(nn2)CC[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](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)61-39-18-10-14-33-28-68(67-66-33)22-20-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-47(73)40(19-11-21-56-51(53)54)62-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-46(39)72)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,71)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
InChIKeyOGFCDQWHBMDEHB-PMHRFVFWSA-N
XLogP-0.92
TPSA386.37 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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 (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide?
The IUPAC name of (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide (CID 118722937) is (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide.
What is the SMILES notation for (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide?
The canonical SMILES for (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCCc2cn(nn2)CC[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](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide?
The InChIKey is OGFCDQWHBMDEHB-PMHRFVFWSA-N. The full InChI is InChI=1S/C51H69N17O8/c1-3-4-16-38(59-30(2)69)45(71)61-39-18-10-14-33-28-68(67-66-33)22-20-37(44(52)70)60-49(75)42(24-32-26-57-36-17-9-8-15-35(32)36)64-47(73)40(19-11-21-56-51(53)54)62-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-46(39)72)25-34-27-55-29-58-34/h5-9,12-13,15,17,26-29,37-43,57H,3-4,10-11,14,16,18-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,71)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1.
What are the key properties of (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide?
(4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide has a molecular weight of 1048.22 g/mol, XLogP of -0.92, 17 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S,13R,16S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,5,8,11,14,17,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-4-carboxamide is sourced from PubChem (CID 118722937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).