(4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C100H170N34O21 — CID 161069251

About (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 161069251) has the molecular formula C100H170N34O21 and a molecular weight of 2184.68 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 161069251
• Molecular Formula: C100H170N34O21
• Molecular Weight: 2184.68 g/mol
• Exact Mass: 2183.33
• IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](C=O)NCC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NNC1(C)CCCCCC/C=C\CCCC(C)(C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NCO1
• InChI: InChI=1S/C100H170N34O21/c1-59(2)50-72-89(150)124-68(38-28-48-117-97(110)111)84(145)131-76(55-80(140)141)92(153)132-99(6,93(103)154)42-22-13-11-9-8-10-12-14-23-43-100(7,155-58-120-71(52-62-30-17-15-18-31-62)87(148)129-74(53-63-32-19-16-20-33-63)88(149)121-61(5)81(142)127-72)134-133-70(39-29-49-118-98(112)113)86(147)123-66(35-21-24-44-101)83(144)128-73(51-60(3)4)90(151)126-69(40-41-79(138)139)85(146)130-75(54-78(102)137)91(152)125-67(37-27-47-116-96(108)109)82(143)122-65(36-26-46-115-95(106)107)77(136)56-119-64(57-135)34-25-45-114-94(104)105/h9,11,15-20,30-33,57,59-61,64-76,119-120,133-134H,8,10,12-14,21-29,34-56,58,101H2,1-7H3,(H2,102,137)(H2,103,154)(H,121,149)(H,122,143)(H,123,147)(H,124,150)(H,125,152)(H,126,151)(H,127,142)(H,128,144)(H,129,148)(H,130,146)(H,131,145)(H,132,153)(H,138,139)(H,140,141)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/b11-9-/t61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,99?,100?/m0/s1
• InChIKey: GVVPCRLYDOJPDF-HTLZOKFPSA-N
• XLogP: -5.14
• TPSA: 936.99 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 29
• Rotatable Bonds: 60
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.68
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 161069251) is (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H](C=O)NCC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NNC1(C)CCCCCC/C=C\CCCC(C)(C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NCO1.

What is the InChIKey of (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GVVPCRLYDOJPDF-HTLZOKFPSA-N. The full InChI is InChI=1S/C100H170N34O21/c1-59(2)50-72-89(150)124-68(38-28-48-117-97(110)111)84(145)131-76(55-80(140)141)92(153)132-99(6,93(103)154)42-22-13-11-9-8-10-12-14-23-43-100(7,155-58-120-71(52-62-30-17-15-18-31-62)87(148)129-74(53-63-32-19-16-20-33-63)88(149)121-61(5)81(142)127-72)134-133-70(39-29-49-118-98(112)113)86(147)123-66(35-21-24-44-101)83(144)128-73(51-60(3)4)90(151)126-69(40-41-79(138)139)85(146)130-75(54-78(102)137)91(152)125-67(37-27-47-116-96(108)109)82(143)122-65(36-26-46-115-95(106)107)77(136)56-119-64(57-135)34-25-45-114-94(104)105/h9,11,15-20,30-33,57,59-61,64-76,119-120,133-134H,8,10,12-14,21-29,34-56,58,101H2,1-7H3,(H2,102,137)(H2,103,154)(H,121,149)(H,122,143)(H,123,147)(H,124,150)(H,125,152)(H,126,151)(H,127,142)(H,128,144)(H,129,148)(H,130,146)(H,131,145)(H,132,153)(H,138,139)(H,140,141)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/b11-9-/t61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,99?,100?/m0/s1.

What are the key properties of (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2184.68 g/mol, XLogP of -5.14, 60 rotatable bonds, 36 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-4-amino-1-[[(2S)-5-carbamimidamido-1-[[(3S)-6-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[2-[(4S,7S,10S,13S,16S,19S,26Z)-4,7-dibenzyl-16-(3-carbamimidamidopropyl)-22-carbamoyl-19-(carboxymethyl)-10,22,34-trimethyl-13-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-oxa-3,6,9,12,15,18,21-heptazacyclotetratriacont-26-en-34-yl]hydrazinyl]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 161069251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).