(3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid

C27H35N5O7 — CID 68524829

IUPAC(3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid
SMILESCNC(=O)NCCCC[C@H](NC(=O)C[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C27H35N5O7/c1-29-27(37)30-11-3-2-4-21(26(36)31-15-17-5-8-20(28)9-6-17)32-24(33)13-19(14-25(34)35)18-7-10-22-23(12-18)39-16-38-22/h5-10,12,19,21H,2-4,11,13-16,28H2,1H3,(H,31,36)(H,32,33)(H,34,35)(H2,29,30,37)/t19-,21-/m0/s1
InChIKeyNUNJNIWTJKZSPF-FPOVZHCZSA-N
MW541.61 g/mol
LogP1.85
Rot. Bonds14

About (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid

(3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid (PubChem CID 68524829) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid
PubChem CID68524829
Molecular FormulaC27H35N5O7
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC Name(3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid
SMILESCNC(=O)NCCCC[C@H](NC(=O)C[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C27H35N5O7/c1-29-27(37)30-11-3-2-4-21(26(36)31-15-17-5-8-20(28)9-6-17)32-24(33)13-19(14-25(34)35)18-7-10-22-23(12-18)39-16-38-22/h5-10,12,19,21H,2-4,11,13-16,28H2,1H3,(H,31,36)(H,32,33)(H,34,35)(H2,29,30,37)/t19-,21-/m0/s1
InChIKeyNUNJNIWTJKZSPF-FPOVZHCZSA-N
XLogP1.85
TPSA181.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 68526398
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]propanoic acid
CID 68526424
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681
3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
CID 22316520
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide
CID 19630315
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-(3-aminopropylamino)-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097617

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid (CID 68524829) is (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid is CNC(=O)NCCCC[C@H](NC(=O)C[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(N)cc1.
What is the InChIKey of (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid?
The InChIKey is NUNJNIWTJKZSPF-FPOVZHCZSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-29-27(37)30-11-3-2-4-21(26(36)31-15-17-5-8-20(28)9-6-17)32-24(33)13-19(14-25(34)35)18-7-10-22-23(12-18)39-16-38-22/h5-10,12,19,21H,2-4,11,13-16,28H2,1H3,(H,31,36)(H,32,33)(H,34,35)(H2,29,30,37)/t19-,21-/m0/s1.
What are the key properties of (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid?
(3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid has a molecular weight of 541.61 g/mol, XLogP of 1.85, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methylcarbamoylamino)-1-oxohexan-2-yl]amino]-3-(1,3-benzodioxol-5-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68524829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).