2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid

C51H69N15O11 — CID 161119025

IUPAC2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid
SMILES[C-]#[N+]c1ccc(C[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)CC(=O)[C@H](CCCN=C(N)N)CC2=O)cc1
InChIInChI=1S/C51H69N15O11/c1-28(67)62-37(12-7-21-60-51(55)56)47(75)64-38-17-18-43(70)58-19-6-11-36(45(52)73)63-46(74)31(23-32-27-61-35-10-4-3-9-34(32)35)25-41(68)30(8-5-20-59-50(53)54)24-42(69)39(22-29-13-15-33(57-2)16-14-29)65-49(77)40(26-44(71)72)66-48(38)76/h3-4,9-10,13-16,27,30-31,36-40,61H,5-8,11-12,17-26H2,1H3,(H2,52,73)(H,58,70)(H,62,67)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,71,72)(H4,53,54,59)(H4,55,56,60)/t30-,31-,36+,37+,38+,39-,40+/m1/s1
InChIKeyUKRXNDRGPKFNEJ-XRBPPDSYSA-N
MW1068.21 g/mol
LogP-1.14
Rot. Bonds18

About 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid

2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid (PubChem CID 161119025) has the molecular formula C51H69N15O11 and a molecular weight of 1068.21 g/mol. Its IUPAC name is 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid
PubChem CID161119025
Molecular FormulaC51H69N15O11
Molecular Weight1068.21 g/mol
Exact Mass1067.53
IUPAC Name2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid
SMILES[C-]#[N+]c1ccc(C[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)CC(=O)[C@H](CCCN=C(N)N)CC2=O)cc1
InChIInChI=1S/C51H69N15O11/c1-28(67)62-37(12-7-21-60-51(55)56)47(75)64-38-17-18-43(70)58-19-6-11-36(45(52)73)63-46(74)31(23-32-27-61-35-10-4-3-9-34(32)35)25-41(68)30(8-5-20-59-50(53)54)24-42(69)39(22-29-13-15-33(57-2)16-14-29)65-49(77)40(26-44(71)72)66-48(38)76/h3-4,9-10,13-16,27,30-31,36-40,61H,5-8,11-12,17-26H2,1H3,(H2,52,73)(H,58,70)(H,62,67)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,71,72)(H4,53,54,59)(H4,55,56,60)/t30-,31-,36+,37+,38+,39-,40+/m1/s1
InChIKeyUKRXNDRGPKFNEJ-XRBPPDSYSA-N
XLogP-1.14
TPSA438.08 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.21
LogP ≤ 5-1.14
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid with MolForge

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Related Compounds

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
CID 149023837
(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-amino-2-oxoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
CID 149146731
(3S,6S,14S,17R,20R,23R)-6-[[(2R)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-17-(1H-indol-3-ylmethyl)-2,5,8,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxamide
CID 159601861
(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,10,16,19,22-hexaoxo-1,4,9,15-tetrazacyclotricosane-14-carboxylic acid
CID 146945969
(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2-aminoethyl)-23-benzyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-2,5,12,16,19,22-hexaoxo-1,4,11,15-tetrazacyclotricosane-14-carboxylic acid
CID 149206102
(2S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(4-aminobutyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 126763493
22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91194336
(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 126763242
(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
CID 59612195
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 88997362
(6'S,14'S,17'R,20'R,23'R)-6'-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-23'-benzyl-20'-[3-(diaminomethylideneamino)propyl]-17'-(1H-indol-3-ylmethyl)-2',5',8',16',19',22'-hexaoxospiro[1,3-dihydroindene-2,3'-1,4,9,15-tetrazacyclotricosane]-14'-carboxamide
CID 160573287
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 137409763

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid (CID 161119025) is 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid is [C-]#[N+]c1ccc(C[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)CC(=O)[C@H](CCCN=C(N)N)CC2=O)cc1.
What is the InChIKey of 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid?
The InChIKey is UKRXNDRGPKFNEJ-XRBPPDSYSA-N. The full InChI is InChI=1S/C51H69N15O11/c1-28(67)62-37(12-7-21-60-51(55)56)47(75)64-38-17-18-43(70)58-19-6-11-36(45(52)73)63-46(74)31(23-32-27-61-35-10-4-3-9-34(32)35)25-41(68)30(8-5-20-59-50(53)54)24-42(69)39(22-29-13-15-33(57-2)16-14-29)65-49(77)40(26-44(71)72)66-48(38)76/h3-4,9-10,13-16,27,30-31,36-40,61H,5-8,11-12,17-26H2,1H3,(H2,52,73)(H,58,70)(H,62,67)(H,63,74)(H,64,75)(H,65,77)(H,66,76)(H,71,72)(H4,53,54,59)(H4,55,56,60)/t30-,31-,36+,37+,38+,39-,40+/m1/s1.
What are the key properties of 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid?
2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid has a molecular weight of 1068.21 g/mol, XLogP of -1.14, 18 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,14S,17R,20R,23R)-6-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-carbamoyl-20-[3-(diaminomethylideneamino)propyl]-17-(1H-indol-3-ylmethyl)-23-[(4-isocyanophenyl)methyl]-2,5,9,16,19,22-hexaoxo-1,4,10,15-tetrazacyclotricos-3-yl]acetic acid is sourced from PubChem (CID 161119025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).