2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid

C32H35N5O9 — CID 58860423

IUPAC2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid
SMILESCOc1cc(NC(=O)CCNC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)[C@H](CO)NC(C)=O)ccc1-c1ccccc1
InChIInChI=1S/C32H35N5O9/c1-19(39)34-26(18-38)30(42)37-25(16-20-8-10-22(11-9-20)36-31(43)32(44)45)29(41)33-15-14-28(40)35-23-12-13-24(27(17-23)46-2)21-6-4-3-5-7-21/h3-13,17,25-26,38H,14-16,18H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,36,43)(H,37,42)(H,44,45)/t25-,26-/m0/s1
InChIKeyFBPBUFFPJMGTRL-UIOOFZCWSA-N
MW633.66 g/mol
LogP1.05
Rot. Bonds14

About 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid

2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid (PubChem CID 58860423) has the molecular formula C32H35N5O9 and a molecular weight of 633.66 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid
PubChem CID58860423
Molecular FormulaC32H35N5O9
Molecular Weight633.66 g/mol
Exact Mass633.24
IUPAC Name2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid
SMILESCOc1cc(NC(=O)CCNC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)[C@H](CO)NC(C)=O)ccc1-c1ccccc1
InChIInChI=1S/C32H35N5O9/c1-19(39)34-26(18-38)30(42)37-25(16-20-8-10-22(11-9-20)36-31(43)32(44)45)29(41)33-15-14-28(40)35-23-12-13-24(27(17-23)46-2)21-6-4-3-5-7-21/h3-13,17,25-26,38H,14-16,18H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,36,43)(H,37,42)(H,44,45)/t25-,26-/m0/s1
InChIKeyFBPBUFFPJMGTRL-UIOOFZCWSA-N
XLogP1.05
TPSA212.26 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid (CID 58860423) is 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid is COc1cc(NC(=O)CCNC(=O)[C@H](Cc2ccc(NC(=O)C(=O)O)cc2)NC(=O)[C@H](CO)NC(C)=O)ccc1-c1ccccc1.
What is the InChIKey of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid?
The InChIKey is FBPBUFFPJMGTRL-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H35N5O9/c1-19(39)34-26(18-38)30(42)37-25(16-20-8-10-22(11-9-20)36-31(43)32(44)45)29(41)33-15-14-28(40)35-23-12-13-24(27(17-23)46-2)21-6-4-3-5-7-21/h3-13,17,25-26,38H,14-16,18H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)(H,36,43)(H,37,42)(H,44,45)/t25-,26-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid?
2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid has a molecular weight of 633.66 g/mol, XLogP of 1.05, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-[[3-(3-methoxy-4-phenylanilino)-3-oxopropyl]amino]-3-oxopropyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 58860423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).