3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H63N5O7 — CID 90663447

IUPAC3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27-,28-,33+/m0/s1
InChIKeyBZWMWBUXAIKSBR-OGWQUXDTSA-N
MW641.90 g/mol
LogP3.26
Rot. Bonds20

About 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90663447) has the molecular formula C33H63N5O7 and a molecular weight of 641.90 g/mol. Its IUPAC name is 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90663447
Molecular FormulaC33H63N5O7
Molecular Weight641.90 g/mol
Exact Mass641.47
IUPAC Name3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27-,28-,33+/m0/s1
InChIKeyBZWMWBUXAIKSBR-OGWQUXDTSA-N
XLogP3.26
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate 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 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90663447) is 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C.
What is the InChIKey of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BZWMWBUXAIKSBR-OGWQUXDTSA-N. The full InChI is InChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27-,28-,33+/m0/s1.
What are the key properties of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 641.90 g/mol, XLogP of 3.26, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-3-hydroxy-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).