(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

C40H44N6O9 — CID 68526424

IUPAC(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
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C40H44N6O9/c1-26-9-5-6-12-31(26)44-38(50)43-30-17-14-27(15-18-30)23-42-37(49)32(13-7-8-20-41-40(52)53-24-28-10-3-2-4-11-28)45-39(51)46-33(22-36(47)48)29-16-19-34-35(21-29)55-25-54-34/h2-6,9-12,14-19,21,32-33H,7-8,13,20,22-25H2,1H3,(H,41,52)(H,42,49)(H,47,48)(H2,43,44,50)(H2,45,46,51)/t32-,33-/m0/s1
InChIKeyMWHQJCAZVFVALB-LQJZCPKCSA-N
MW752.83 g/mol
LogP5.96
Rot. Bonds17

About (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

(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 (PubChem CID 68526424) has the molecular formula C40H44N6O9 and a molecular weight of 752.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68526424
Molecular FormulaC40H44N6O9
Molecular Weight752.83 g/mol
Exact Mass752.32
IUPAC Name(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
SMILESCc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C40H44N6O9/c1-26-9-5-6-12-31(26)44-38(50)43-30-17-14-27(15-18-30)23-42-37(49)32(13-7-8-20-41-40(52)53-24-28-10-3-2-4-11-28)45-39(51)46-33(22-36(47)48)29-16-19-34-35(21-29)55-25-54-34/h2-6,9-12,14-19,21,32-33H,7-8,13,20,22-25H2,1H3,(H,41,52)(H,42,49)(H,47,48)(H2,43,44,50)(H2,45,46,51)/t32-,33-/m0/s1
InChIKeyMWHQJCAZVFVALB-LQJZCPKCSA-N
XLogP5.96
TPSA205.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 55.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
2-[[6-[[(5S)-6-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-oxopropyl]amino]-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 89166272
(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
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
CID 57282146
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate
CID 50914161
benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
CID 110370640
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)N[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (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?
The InChIKey is MWHQJCAZVFVALB-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H44N6O9/c1-26-9-5-6-12-31(26)44-38(50)43-30-17-14-27(15-18-30)23-42-37(49)32(13-7-8-20-41-40(52)53-24-28-10-3-2-4-11-28)45-39(51)46-33(22-36(47)48)29-16-19-34-35(21-29)55-25-54-34/h2-6,9-12,14-19,21,32-33H,7-8,13,20,22-25H2,1H3,(H,41,52)(H,42,49)(H,47,48)(H2,43,44,50)(H2,45,46,51)/t32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 752.83 g/mol, XLogP of 5.96, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68526424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).