acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide

C87H126N22O21 — CID 171666695

About acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide

acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 171666695) has the molecular formula C87H126N22O21 and a molecular weight of 1816.10 g/mol. Its IUPAC name is acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 171666695
• Molecular Formula: C87H126N22O21
• Molecular Weight: 1816.10 g/mol
• Exact Mass: 1814.95
• IUPAC Name: acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)Cc1cc(=O)oc2cc(OC)ccc12)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](CCCN/C(N)=N/[H])C(N)=O
• InChI: InChI=1S/C85H122N22O19.C2H4O2/c1-8-51(6)73(104-81(118)67-30-21-39-105(67)83(120)62(27-15-17-35-86)96-71(109)48-95-70(108)44-54-45-72(110)126-69-47-56(125-7)32-33-57(54)69)82(119)103-64(41-50(4)5)78(115)101-66(43-53-24-13-10-14-25-53)80(117)102-65(42-52-22-11-9-12-23-52)79(116)99-61(29-20-38-94-85(90)91)76(113)100-63(40-49(2)3)77(114)98-60(75(112)97-59(74(87)111)28-19-37-93-84(88)89)26-16-18-36-92-58-34-31-55(106(121)122)46-68(58)107(123)124;1-2(3)4/h9-14,22-25,31-34,45-47,49-51,59-67,73,92H,8,15-21,26-30,35-44,48,86H2,1-7H3,(H2,87,111)(H,95,108)(H,96,109)(H,97,112)(H,98,114)(H,99,116)(H,100,113)(H,101,115)(H,102,117)(H,103,119)(H,104,118)(H4,88,89,93)(H4,90,91,94);1H3,(H,3,4)/t51-,59+,60-,61-,62-,63-,64-,65-,66-,67-,73-;/m0./s1
• InChIKey: WTUGUIUWUBPUNV-IXWOGJQBSA-N
• XLogP: 1.77
• TPSA: 679.27 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.10
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide (CID 171666695) is acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide is CC(=O)O.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)Cc1cc(=O)oc2cc(OC)ccc12)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](CCCN/C(N)=N/[H])C(N)=O.

What is the InChIKey of acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WTUGUIUWUBPUNV-IXWOGJQBSA-N. The full InChI is InChI=1S/C85H122N22O19.C2H4O2/c1-8-51(6)73(104-81(118)67-30-21-39-105(67)83(120)62(27-15-17-35-86)96-71(109)48-95-70(108)44-54-45-72(110)126-69-47-56(125-7)32-33-57(54)69)82(119)103-64(41-50(4)5)78(115)101-66(43-53-24-13-10-14-25-53)80(117)102-65(42-52-22-11-9-12-23-52)79(116)99-61(29-20-38-94-85(90)91)76(113)100-63(40-49(2)3)77(114)98-60(75(112)97-59(74(87)111)28-19-37-93-84(88)89)26-16-18-36-92-58-34-31-55(106(121)122)46-68(58)107(123)124;1-2(3)4/h9-14,22-25,31-34,45-47,49-51,59-67,73,92H,8,15-21,26-30,35-44,48,86H2,1-7H3,(H2,87,111)(H,95,108)(H,96,109)(H,97,112)(H,98,114)(H,99,116)(H,100,113)(H,101,115)(H,102,117)(H,103,119)(H,104,118)(H4,88,89,93)(H4,90,91,94);1H3,(H,3,4)/t51-,59+,60-,61-,62-,63-,64-,65-,66-,67-,73-;/m0./s1.

What are the key properties of acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide?

acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1816.10 g/mol, XLogP of 1.77, 54 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-6-amino-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171666695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).