(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

C42H47N5O6 — CID 6539344

IUPAC(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(N)=O
InChIInChI=1S/C42H47N5O6/c1-26(2)40(47-39(49)19-17-31-23-44-33-11-7-6-10-32(31)33)42(51)46-34(20-27-8-4-3-5-9-27)36(48)24-45-35(41(43)50)21-28-12-14-29(15-13-28)30-16-18-37-38(22-30)53-25-52-37/h3-16,18,22-23,26,34-36,40,44-45,48H,17,19-21,24-25H2,1-2H3,(H2,43,50)(H,46,51)(H,47,49)/t34-,35-,36-,40-/m0/s1
InChIKeySVACMHQFHNFJSK-VNLYVSNMSA-N
MW717.87 g/mol
LogP4.41
Rot. Bonds17

About (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (PubChem CID 6539344) has the molecular formula C42H47N5O6 and a molecular weight of 717.87 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
PubChem CID6539344
Molecular FormulaC42H47N5O6
Molecular Weight717.87 g/mol
Exact Mass717.35
IUPAC Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(N)=O
InChIInChI=1S/C42H47N5O6/c1-26(2)40(47-39(49)19-17-31-23-44-33-11-7-6-10-32(31)33)42(51)46-34(20-27-8-4-3-5-9-27)36(48)24-45-35(41(43)50)21-28-12-14-29(15-13-28)30-16-18-37-38(22-30)53-25-52-37/h3-16,18,22-23,26,34-36,40,44-45,48H,17,19-21,24-25H2,1-2H3,(H2,43,50)(H,46,51)(H,47,49)/t34-,35-,36-,40-/m0/s1
InChIKeySVACMHQFHNFJSK-VNLYVSNMSA-N
XLogP4.41
TPSA167.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (CID 6539344) is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The InChIKey is SVACMHQFHNFJSK-VNLYVSNMSA-N. The full InChI is InChI=1S/C42H47N5O6/c1-26(2)40(47-39(49)19-17-31-23-44-33-11-7-6-10-32(31)33)42(51)46-34(20-27-8-4-3-5-9-27)36(48)24-45-35(41(43)50)21-28-12-14-29(15-13-28)30-16-18-37-38(22-30)53-25-52-37/h3-16,18,22-23,26,34-36,40,44-45,48H,17,19-21,24-25H2,1-2H3,(H2,43,50)(H,46,51)(H,47,49)/t34-,35-,36-,40-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 717.87 g/mol, XLogP of 4.41, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1,3-benzodioxol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 6539344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).