(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid

C29H41N7O12 — CID 99651950

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C
InChIInChI=1S/C29H41N7O12/c1-13(2)23(31-16(6)37)29(46)34-20(12-22(40)41)27(44)35-24(14(3)4)28(45)30-15(5)25(42)33-19(11-21(38)39)26(43)32-17-7-9-18(10-8-17)36(47)48/h7-10,13-15,19-20,23-24H,11-12H2,1-6H3,(H,30,45)(H,31,37)(H,32,43)(H,33,42)(H,34,46)(H,35,44)(H,38,39)(H,40,41)/t15-,19-,20+,23-,24-/m0/s1
InChIKeySIOKOOKURWWOID-QOHCQFLQSA-N
MW679.68 g/mol
LogP-0.74
Rot. Bonds18

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid (PubChem CID 99651950) has the molecular formula C29H41N7O12 and a molecular weight of 679.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
PubChem CID99651950
Molecular FormulaC29H41N7O12
Molecular Weight679.68 g/mol
Exact Mass679.28
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C
InChIInChI=1S/C29H41N7O12/c1-13(2)23(31-16(6)37)29(46)34-20(12-22(40)41)27(44)35-24(14(3)4)28(45)30-15(5)25(42)33-19(11-21(38)39)26(43)32-17-7-9-18(10-8-17)36(47)48/h7-10,13-15,19-20,23-24H,11-12H2,1-6H3,(H,30,45)(H,31,37)(H,32,43)(H,33,42)(H,34,46)(H,35,44)(H,38,39)(H,40,41)/t15-,19-,20+,23-,24-/m0/s1
InChIKeySIOKOOKURWWOID-QOHCQFLQSA-N
XLogP-0.74
TPSA292.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 5-0.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid (CID 99651950) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid is CC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is SIOKOOKURWWOID-QOHCQFLQSA-N. The full InChI is InChI=1S/C29H41N7O12/c1-13(2)23(31-16(6)37)29(46)34-20(12-22(40)41)27(44)35-24(14(3)4)28(45)30-15(5)25(42)33-19(11-21(38)39)26(43)32-17-7-9-18(10-8-17)36(47)48/h7-10,13-15,19-20,23-24H,11-12H2,1-6H3,(H,30,45)(H,31,37)(H,32,43)(H,33,42)(H,34,46)(H,35,44)(H,38,39)(H,40,41)/t15-,19-,20+,23-,24-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 679.68 g/mol, XLogP of -0.74, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 99651950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).