tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C34H63N5O7 — CID 56678377

IUPACtert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIInChI=1S/C34H63N5O7/c1-8-24(4)30(38-31(42)27(21-25-12-10-9-11-13-25)37-33(44)46-34(5,6)7)32(43)36-26(20-23(2)3)28(40)22-29(41)35-14-15-39-16-18-45-19-17-39/h23-28,30,40H,8-22H2,1-7H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)/t24-,26+,27+,28+,30+/m1/s1
InChIKeyYSIBIWDZONWTAW-IRSSOGQRSA-N
MW653.91 g/mol
LogP3.11
Rot. Bonds17

About tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 56678377) has the molecular formula C34H63N5O7 and a molecular weight of 653.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID56678377
Molecular FormulaC34H63N5O7
Molecular Weight653.91 g/mol
Exact Mass653.47
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIInChI=1S/C34H63N5O7/c1-8-24(4)30(38-31(42)27(21-25-12-10-9-11-13-25)37-33(44)46-34(5,6)7)32(43)36-26(20-23(2)3)28(40)22-29(41)35-14-15-39-16-18-45-19-17-39/h23-28,30,40H,8-22H2,1-7H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)/t24-,26+,27+,28+,30+/m1/s1
InChIKeyYSIBIWDZONWTAW-IRSSOGQRSA-N
XLogP3.11
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.91
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 56678377) is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YSIBIWDZONWTAW-IRSSOGQRSA-N. The full InChI is InChI=1S/C34H63N5O7/c1-8-24(4)30(38-31(42)27(21-25-12-10-9-11-13-25)37-33(44)46-34(5,6)7)32(43)36-26(20-23(2)3)28(40)22-29(41)35-14-15-39-16-18-45-19-17-39/h23-28,30,40H,8-22H2,1-7H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)/t24-,26+,27+,28+,30+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 653.91 g/mol, XLogP of 3.11, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-morpholin-4-ylethylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).