(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

C72H116N16O27 — CID 101367727

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (PubChem CID 101367727) has the molecular formula C72H116N16O27 and a molecular weight of 1637.80 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
• PubChem CID: 101367727
• Molecular Formula: C72H116N16O27
• Molecular Weight: 1637.80 g/mol
• Exact Mass: 1636.82
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
• SMILES: 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(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@@H](C(C)C)[C@@H](O)CC(=O)N[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/C72H116N16O27/c1-11-36(8)58(87-65(107)44(23-27-54(100)101)78-62(104)42(21-25-52(96)97)80-71(113)59(38(10)90)88-61(103)40(74)19-15-16-28-73)70(112)83-47(32-89)67(109)79-43(22-26-53(98)99)64(106)86-57(35(6)7)69(111)81-45(30-49(75)92)66(108)85-55(33(2)3)48(91)31-50(93)84-56(34(4)5)68(110)76-37(9)60(102)77-41(20-24-51(94)95)63(105)82-46(72(114)115)29-39-17-13-12-14-18-39/h12-14,17-18,33-38,40-48,55-59,89-91H,11,15-16,19-32,73-74H2,1-10H3,(H2,75,92)(H,76,110)(H,77,102)(H,78,104)(H,79,109)(H,80,113)(H,81,111)(H,82,105)(H,83,112)(H,84,93)(H,85,108)(H,86,106)(H,87,107)(H,88,103)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t36-,37-,38+,40?,41-,42-,43-,44-,45-,46-,47-,48-,55-,56-,57-,58-,59-/m0/s1
• InChIKey: VTJUDZUGZGTTMT-AFRRCFSDSA-N
• XLogP: -6.43
• TPSA: 720.62 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 56
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.80
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (CID 101367727) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is 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(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@@H](C(C)C)[C@@H](O)CC(=O)N[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 (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?

The InChIKey is VTJUDZUGZGTTMT-AFRRCFSDSA-N. The full InChI is InChI=1S/C72H116N16O27/c1-11-36(8)58(87-65(107)44(23-27-54(100)101)78-62(104)42(21-25-52(96)97)80-71(113)59(38(10)90)88-61(103)40(74)19-15-16-28-73)70(112)83-47(32-89)67(109)79-43(22-26-53(98)99)64(106)86-57(35(6)7)69(111)81-45(30-49(75)92)66(108)85-55(33(2)3)48(91)31-50(93)84-56(34(4)5)68(110)76-37(9)60(102)77-41(20-24-51(94)95)63(105)82-46(72(114)115)29-39-17-13-12-14-18-39/h12-14,17-18,33-38,40-48,55-59,89-91H,11,15-16,19-32,73-74H2,1-10H3,(H2,75,92)(H,76,110)(H,77,102)(H,78,104)(H,79,109)(H,80,113)(H,81,111)(H,82,105)(H,83,112)(H,84,93)(H,85,108)(H,86,106)(H,87,107)(H,88,103)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t36-,37-,38+,40?,41-,42-,43-,44-,45-,46-,47-,48-,55-,56-,57-,58-,59-/m0/s1.

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

(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid has a molecular weight of 1637.80 g/mol, XLogP of -6.43, 56 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(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-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101367727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).