1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

C32H49N3O6 — CID 481870

IUPAC2-methylbutan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(2-methylbutan-2-yloxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCCC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CC)O)O
InChIInChI=1S/C32H49N3O6/c1-7-31(3,4)40-29(38)34-25(19-23-15-11-9-12-16-23)27(36)21-33-22-28(37)26(20-24-17-13-10-14-18-24)35-30(39)41-32(5,6)8-2/h9-18,25-28,33,36-37H,7-8,19-22H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1
InChIKeyMLIKYDGNCFBWTP-YVHASNINSA-N
MW571.70 g/mol
LogP5.10
Rot. Bonds18

About 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate (PubChem CID 481870) has the molecular formula C32H49N3O6 and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(2-methylbutan-2-yloxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate
PubChem CID481870
Molecular FormulaC32H49N3O6
Molecular Weight571.70 g/mol
Exact Mass571.36
IUPAC Name2-methylbutan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(2-methylbutan-2-yloxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCCC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CC)O)O
InChIInChI=1S/C32H49N3O6/c1-7-31(3,4)40-29(38)34-25(19-23-15-11-9-12-16-23)27(36)21-33-22-28(37)26(20-24-17-13-10-14-18-24)35-30(39)41-32(5,6)8-2/h9-18,25-28,33,36-37H,7-8,19-22H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1
InChIKeyMLIKYDGNCFBWTP-YVHASNINSA-N
XLogP5.10
TPSA129.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity703

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate?
The IUPAC name of 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate (CID 481870) is 2-methylbutan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(2-methylbutan-2-yloxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate?
The canonical SMILES for 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate is CCC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CC)O)O.
What is the InChIKey of 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate?
The InChIKey is MLIKYDGNCFBWTP-YVHASNINSA-N. The full InChI is InChI=1S/C32H49N3O6/c1-7-31(3,4)40-29(38)34-25(19-23-15-11-9-12-16-23)27(36)21-33-22-28(37)26(20-24-17-13-10-14-18-24)35-30(39)41-32(5,6)8-2/h9-18,25-28,33,36-37H,7-8,19-22H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1.
What are the key properties of 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate?
1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate has a molecular weight of 571.70 g/mol, XLogP of 5.10, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpropyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(1,1-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate is sourced from PubChem (CID 481870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).