(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid

C27H35N3O7 — CID 100927527

IUPAC(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C27H35N3O7/c1-3-20(2)25(27(36)37)30-24(33)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23(32)29-21(26(34)35)18-19-22(28)31/h4-17,20-21,25H,3,18-19H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t20-,21-,25-/m0/s1
InChIKeyCNIODEQJTNEOAX-VHOBQHEYSA-N
MW513.59 g/mol
LogP2.33
Rot. Bonds17

About (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid (PubChem CID 100927527) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid
PubChem CID100927527
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C27H35N3O7/c1-3-20(2)25(27(36)37)30-24(33)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23(32)29-21(26(34)35)18-19-22(28)31/h4-17,20-21,25H,3,18-19H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t20-,21-,25-/m0/s1
InChIKeyCNIODEQJTNEOAX-VHOBQHEYSA-N
XLogP2.33
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid (CID 100927527) is (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid?
The InChIKey is CNIODEQJTNEOAX-VHOBQHEYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-3-20(2)25(27(36)37)30-24(33)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23(32)29-21(26(34)35)18-19-22(28)31/h4-17,20-21,25H,3,18-19H2,1-2H3,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t20-,21-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid has a molecular weight of 513.59 g/mol, XLogP of 2.33, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 100927527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).