(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid

C30H37N5O13 — CID 54218246

IUPAC(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)c1c(C)c2ccccc2oc1=O
InChIInChI=1S/C30H37N5O13/c1-13(2)24(31)27(44)34-19(12-23(41)42)29(46)35(25-14(3)16-7-5-6-8-20(16)48-30(25)47)28(45)17(9-10-21(37)38)33-26(43)18(11-22(39)40)32-15(4)36/h5-8,13,17-19,24H,9-12,31H2,1-4H3,(H,32,36)(H,33,43)(H,34,44)(H,37,38)(H,39,40)(H,41,42)/t17-,18-,19-,24-/m0/s1
InChIKeyQARYVZWIFWLXSV-LYXWCMDISA-N
MW675.65 g/mol
LogP-0.77
Rot. Bonds16

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid (PubChem CID 54218246) has the molecular formula C30H37N5O13 and a molecular weight of 675.65 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid
PubChem CID54218246
Molecular FormulaC30H37N5O13
Molecular Weight675.65 g/mol
Exact Mass675.24
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)c1c(C)c2ccccc2oc1=O
InChIInChI=1S/C30H37N5O13/c1-13(2)24(31)27(44)34-19(12-23(41)42)29(46)35(25-14(3)16-7-5-6-8-20(16)48-30(25)47)28(45)17(9-10-21(37)38)33-26(43)18(11-22(39)40)32-15(4)36/h5-8,13,17-19,24H,9-12,31H2,1-4H3,(H,32,36)(H,33,43)(H,34,44)(H,37,38)(H,39,40)(H,41,42)/t17-,18-,19-,24-/m0/s1
InChIKeyQARYVZWIFWLXSV-LYXWCMDISA-N
XLogP-0.77
TPSA292.81 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.65
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid (CID 54218246) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)c1c(C)c2ccccc2oc1=O.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid?
The InChIKey is QARYVZWIFWLXSV-LYXWCMDISA-N. The full InChI is InChI=1S/C30H37N5O13/c1-13(2)24(31)27(44)34-19(12-23(41)42)29(46)35(25-14(3)16-7-5-6-8-20(16)48-30(25)47)28(45)17(9-10-21(37)38)33-26(43)18(11-22(39)40)32-15(4)36/h5-8,13,17-19,24H,9-12,31H2,1-4H3,(H,32,36)(H,33,43)(H,34,44)(H,37,38)(H,39,40)(H,41,42)/t17-,18-,19-,24-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid has a molecular weight of 675.65 g/mol, XLogP of -0.77, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-(4-methyl-2-oxochromen-3-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 54218246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).