(2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid

C26H27N5O5 — CID 164574577

IUPAC(2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid
SMILESNC1C[C@H]1CC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc3nc(CO)[nH]c(=O)c3c2)c1)C(=O)O
InChIInChI=1S/C26H27N5O5/c27-19-11-15(19)2-5-21(26(35)36)29-24(33)17-3-6-22-16(10-17)7-8-31(22)12-14-1-4-20-18(9-14)25(34)30-23(13-32)28-20/h1,3-4,6-10,15,19,21,32H,2,5,11-13,27H2,(H,29,33)(H,35,36)(H,28,30,34)/t15-,19?,21+/m1/s1
InChIKeyVMZRHFVLPZDCEM-ZKWNDHEOSA-N
MW489.53 g/mol
LogP1.73
Rot. Bonds9

About (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid

(2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid (PubChem CID 164574577) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid
PubChem CID164574577
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name(2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid
SMILESNC1C[C@H]1CC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc3nc(CO)[nH]c(=O)c3c2)c1)C(=O)O
InChIInChI=1S/C26H27N5O5/c27-19-11-15(19)2-5-21(26(35)36)29-24(33)17-3-6-22-16(10-17)7-8-31(22)12-14-1-4-20-18(9-14)25(34)30-23(13-32)28-20/h1,3-4,6-10,15,19,21,32H,2,5,11-13,27H2,(H,29,33)(H,35,36)(H,28,30,34)/t15-,19?,21+/m1/s1
InChIKeyVMZRHFVLPZDCEM-ZKWNDHEOSA-N
XLogP1.73
TPSA163.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]pentanedioic acid;methane
CID 161434360
(2S)-2-[[4-[(2-ethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
CID 135722138
(2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135487419
azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid
CID 173242482
(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methoxy]benzoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 167167815
CID 137185098
CID 137185098
(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91640647
2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CID 135450461
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
2-(2H-benzotriazole-5-carbonylamino)-4-hydroxybutanoic acid
CID 61243320
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 118985862

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid (CID 164574577) is (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid is NC1C[C@H]1CC[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc3nc(CO)[nH]c(=O)c3c2)c1)C(=O)O.
What is the InChIKey of (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid?
The InChIKey is VMZRHFVLPZDCEM-ZKWNDHEOSA-N. The full InChI is InChI=1S/C26H27N5O5/c27-19-11-15(19)2-5-21(26(35)36)29-24(33)17-3-6-22-16(10-17)7-8-31(22)12-14-1-4-20-18(9-14)25(34)30-23(13-32)28-20/h1,3-4,6-10,15,19,21,32H,2,5,11-13,27H2,(H,29,33)(H,35,36)(H,28,30,34)/t15-,19?,21+/m1/s1.
What are the key properties of (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid?
(2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid has a molecular weight of 489.53 g/mol, XLogP of 1.73, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1R)-2-aminocyclopropyl]-2-[[1-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]indole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 164574577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).