acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

C75H122N16O29 — CID 163285859

About acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (PubChem CID 163285859) has the molecular formula C75H122N16O29 and a molecular weight of 1711.88 g/mol. Its IUPAC name is acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
• PubChem CID: 163285859
• Molecular Formula: C75H122N16O29
• Molecular Weight: 1711.88 g/mol
• Exact Mass: 1710.86
• IUPAC Name: acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N(C(=O)C[C@H](O)[C@@H](N)CC(C)C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C73H118N16O27.C2H4O2/c1-11-37(8)58(87-66(108)46(23-27-56(101)102)80-63(105)44(21-25-54(97)98)82-70(112)59(39(10)91)88-62(104)41(75)19-15-16-28-74)69(111)85-49(33-90)67(109)81-45(22-26-55(99)100)65(107)86-57(35(4)5)68(110)83-47(31-51(77)93)72(114)89(52(94)32-50(92)42(76)29-34(2)3)60(36(6)7)71(113)78-38(9)61(103)79-43(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40;1-2(3)4/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-76H2,1-10H3,(H2,77,93)(H,78,113)(H,79,103)(H,80,105)(H,81,109)(H,82,112)(H,83,110)(H,84,106)(H,85,111)(H,86,107)(H,87,108)(H,88,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116);1H3,(H,3,4)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-;/m0./s1
• InChIKey: SJTNFANPQNQHQW-WVBHLPHTSA-N
• XLogP: -5.87
• TPSA: 763.12 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.88
LogP ≤ 5	-5.87
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The IUPAC name of acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (CID 163285859) is acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N(C(=O)C[C@H](O)[C@@H](N)CC(C)C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The InChIKey is SJTNFANPQNQHQW-WVBHLPHTSA-N. The full InChI is InChI=1S/C73H118N16O27.C2H4O2/c1-11-37(8)58(87-66(108)46(23-27-56(101)102)80-63(105)44(21-25-54(97)98)82-70(112)59(39(10)91)88-62(104)41(75)19-15-16-28-74)69(111)85-49(33-90)67(109)81-45(22-26-55(99)100)65(107)86-57(35(4)5)68(110)83-47(31-51(77)93)72(114)89(52(94)32-50(92)42(76)29-34(2)3)60(36(6)7)71(113)78-38(9)61(103)79-43(20-24-53(95)96)64(106)84-48(73(115)116)30-40-17-13-12-14-18-40;1-2(3)4/h12-14,17-18,34-39,41-50,57-60,90-92H,11,15-16,19-33,74-76H2,1-10H3,(H2,77,93)(H,78,113)(H,79,103)(H,80,105)(H,81,109)(H,82,112)(H,83,110)(H,84,106)(H,85,111)(H,86,107)(H,87,108)(H,88,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,115,116);1H3,(H,3,4)/t37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,57-,58-,59-,60-;/m0./s1.

What are the key properties of acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid has a molecular weight of 1711.88 g/mol, XLogP of -5.87, 56 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163285859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).