(2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide

(2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide (PubChem CID 163749387) has the molecular formula C91H142N24O14S3 and a molecular weight of 1892.49 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide.

Molecular Properties

Compound Name	(2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide
PubChem CID	163749387
Molecular Formula	C91H142N24O14S3
Molecular Weight	1892.49 g/mol
Exact Mass	1891.03
IUPAC Name	(2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide
SMILES	[H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CCCCn2nnc3c2C(C)(C)CS(=O)(=NC(=O)NCCSSCCCC(=O)CCC(=O)CC)CC3(C)C)NCCC(=O)[C@H](CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O
InChI	InChI=1S/C91H142N24O14S3/c1-6-66(116)35-36-67(117)27-20-47-130-131-48-45-107-89(128)113-132(129)56-90(2,3)79-80(91(4,5)57-132)115(114-112-79)46-15-13-28-68-74(119)55-65(49-58-21-8-7-9-22-58)84(127)111-72(51-59-32-33-60-23-10-11-24-61(60)50-59)77(122)54-64(26-17-41-104-86(96)97)83(126)110-70(31-19-43-106-88(100)101)76(121)53-63(25-16-40-103-85(94)95)82(125)109-69(30-18-42-105-87(98)99)75(120)52-62(73(118)38-44-102-68)34-37-78(123)108-71(81(93)124)29-12-14-39-92/h7-11,21-24,32-33,50,62-65,68-72,102H,6,12-20,25-31,34-49,51-57,92H2,1-5H3,(H2,93,124)(H,107,128)(H,108,123)(H,109,125)(H,110,126)(H,111,127)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t62-,63-,64-,65-,68+,69+,70+,71+,72+,132?/m1/s1
InChIKey	XQDTUWFNNKDBCC-XRRUBOFRSA-N
XLogP	4.94
TPSA	653.87 Å²
H-Bond Donors	20
H-Bond Acceptors	25
Rotatable Bonds	46
Heavy Atoms	132
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.49
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide (CID 163749387) is (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide is [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])CC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@H](CCCCn2nnc3c2C(C)(C)CS(=O)(=NC(=O)NCCSSCCCC(=O)CCC(=O)CC)CC3(C)C)NCCC(=O)[C@H](CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(=O)[C@H](CCCN/C(N)=N/[H])NC1=O.

What is the InChIKey of (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide?

The InChIKey is XQDTUWFNNKDBCC-XRRUBOFRSA-N. The full InChI is InChI=1S/C91H142N24O14S3/c1-6-66(116)35-36-67(117)27-20-47-130-131-48-45-107-89(128)113-132(129)56-90(2,3)79-80(91(4,5)57-132)115(114-112-79)46-15-13-28-68-74(119)55-65(49-58-21-8-7-9-22-58)84(127)111-72(51-59-32-33-60-23-10-11-24-61(60)50-59)77(122)54-64(26-17-41-104-86(96)97)83(126)110-70(31-19-43-106-88(100)101)76(121)53-63(25-16-40-103-85(94)95)82(125)109-69(30-18-42-105-87(98)99)75(120)52-62(73(118)38-44-102-68)34-37-78(123)108-71(81(93)124)29-12-14-39-92/h7-11,21-24,32-33,50,62-65,68-72,102H,6,12-20,25-31,34-49,51-57,92H2,1-5H3,(H2,93,124)(H,107,128)(H,108,123)(H,109,125)(H,110,126)(H,111,127)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t62-,63-,64-,65-,68+,69+,70+,71+,72+,132?/m1/s1.

What are the key properties of (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide?

Where does this data come from?

All data for (2S)-6-amino-2-[3-[(2S,5R,8S,11R,14S,17R,20S,23R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-2-[4-[6-[2-(4,7-dioxononyldisulfanyl)ethylcarbamoylimino]-4,4,8,8-tetramethyl-6-oxo-5,7-dihydrothiepino[4,5-d]triazol-3-yl]butyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetrazacyclohexacos-23-yl]propanoylamino]hexanamide is sourced from PubChem (CID 163749387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).