3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

C97H166N36O22 — CID 153493977

About 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 153493977) has the molecular formula C97H166N36O22 and a molecular weight of 2188.62 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 153493977
• Molecular Formula: C97H166N36O22
• Molecular Weight: 2188.62 g/mol
• Exact Mass: 2187.30
• IUPAC Name: 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(/N)NCCC[C@H](NC1(C)CCCC=CCCCC(C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)N[C@H](C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CC(=O)O)C(=O)N[C@H](C=O)Cc2cnc[nH]2)[C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC1)C(=O)C(=O)[C@H](CCC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CC(N)=O)NN
• InChI: InChI=1S/C97H166N36O22/c1-52(2)40-65-82(147)122-64(30-23-39-116-95(108)109)81(146)128-71(49-135)88(153)132-97(9,34-18-13-11-10-12-17-33-96(8,50-117-65)131-60(26-19-35-112-91(100)101)77(142)76(141)59(31-32-72(98)137)120-78(143)61(27-20-36-113-92(102)103)121-79(144)62(28-21-37-114-93(104)105)124-87(152)70(133-110)45-73(99)138)90(155)129-68(43-56-24-15-14-16-25-56)85(150)125-67(42-54(5)6)86(151)130-75(55(7)136)89(154)127-66(41-53(3)4)84(149)123-63(29-22-38-115-94(106)107)80(145)126-69(46-74(139)140)83(148)119-58(48-134)44-57-47-111-51-118-57/h10-11,14-16,24-25,47-48,51-55,58-71,75,117,131,133,135-136H,12-13,17-23,26-46,49-50,110H2,1-9H3,(H2,98,137)(H2,99,138)(H,111,118)(H,119,148)(H,120,143)(H,121,144)(H,122,147)(H,123,149)(H,124,152)(H,125,150)(H,126,145)(H,127,154)(H,128,146)(H,129,155)(H,130,151)(H,132,153)(H,139,140)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)/t55-,58+,59+,60+,61?,62+,63+,64+,65+,66?,67?,68+,69?,70?,71+,75+,96?,97?/m1/s1
• InChIKey: YTDOUYYLHZNUEU-RBRRWKAOSA-N
• XLogP: -8.91
• TPSA: 993.74 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.62
LogP ≤ 5	-8.91
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 153493977) is 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(/N)NCCC[C@H](NC1(C)CCCC=CCCCC(C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)N[C@H](C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NC(CC(=O)O)C(=O)N[C@H](C=O)Cc2cnc[nH]2)[C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC1)C(=O)C(=O)[C@H](CCC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CC(N)=O)NN.

What is the InChIKey of 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YTDOUYYLHZNUEU-RBRRWKAOSA-N. The full InChI is InChI=1S/C97H166N36O22/c1-52(2)40-65-82(147)122-64(30-23-39-116-95(108)109)81(146)128-71(49-135)88(153)132-97(9,34-18-13-11-10-12-17-33-96(8,50-117-65)131-60(26-19-35-112-91(100)101)77(142)76(141)59(31-32-72(98)137)120-78(143)61(27-20-36-113-92(102)103)121-79(144)62(28-21-37-114-93(104)105)124-87(152)70(133-110)45-73(99)138)90(155)129-68(43-56-24-15-14-16-25-56)85(150)125-67(42-54(5)6)86(151)130-75(55(7)136)89(154)127-66(41-53(3)4)84(149)123-63(29-22-38-115-94(106)107)80(145)126-69(46-74(139)140)83(148)119-58(48-134)44-57-47-111-51-118-57/h10-11,14-16,24-25,47-48,51-55,58-71,75,117,131,133,135-136H,12-13,17-23,26-46,49-50,110H2,1-9H3,(H2,98,137)(H2,99,138)(H,111,118)(H,119,148)(H,120,143)(H,121,144)(H,122,147)(H,123,149)(H,124,152)(H,125,150)(H,126,145)(H,127,154)(H,128,146)(H,129,155)(H,130,151)(H,132,153)(H,139,140)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)/t55-,58+,59+,60+,61?,62+,63+,64+,65+,66?,67?,68+,69?,70?,71+,75+,96?,97?/m1/s1.

What are the key properties of 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 2188.62 g/mol, XLogP of -8.91, 66 rotatable bonds, 38 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,5S,8S)-20-[[(4S,7S)-10-amino-7-[[2-[[(2S)-2-[(4-amino-2-hydrazinyl-4-oxobutanoyl)amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-1-carbamimidamido-5,6,10-trioxodecan-4-yl]amino]-5-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9-trioxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 153493977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).