tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate

C34H53N5O7 — CID 6481518

IUPACtert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C34H53N5O7/c1-7-14-25(29(41)32(44)36-21-27(40)35-20-23-15-10-8-11-16-23)37-30(42)26(19-22(2)3)38-31(43)28(24-17-12-9-13-18-24)39-33(45)46-34(4,5)6/h8,10-11,15-16,22,24-26,28H,7,9,12-14,17-21H2,1-6H3,(H,35,40)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t25?,26-,28-/m0/s1
InChIKeyMEZXDYQEWYAFNS-KKGVWULHSA-N
MW643.83 g/mol
LogP3.28
Rot. Bonds16

About tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 6481518) has the molecular formula C34H53N5O7 and a molecular weight of 643.83 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID6481518
Molecular FormulaC34H53N5O7
Molecular Weight643.83 g/mol
Exact Mass643.39
IUPAC Nametert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C34H53N5O7/c1-7-14-25(29(41)32(44)36-21-27(40)35-20-23-15-10-8-11-16-23)37-30(42)26(19-22(2)3)38-31(43)28(24-17-12-9-13-18-24)39-33(45)46-34(4,5)6/h8,10-11,15-16,22,24-26,28H,7,9,12-14,17-21H2,1-6H3,(H,35,40)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t25?,26-,28-/m0/s1
InChIKeyMEZXDYQEWYAFNS-KKGVWULHSA-N
XLogP3.28
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate (CID 6481518) is tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is MEZXDYQEWYAFNS-KKGVWULHSA-N. The full InChI is InChI=1S/C34H53N5O7/c1-7-14-25(29(41)32(44)36-21-27(40)35-20-23-15-10-8-11-16-23)37-30(42)26(19-22(2)3)38-31(43)28(24-17-12-9-13-18-24)39-33(45)46-34(4,5)6/h8,10-11,15-16,22,24-26,28H,7,9,12-14,17-21H2,1-6H3,(H,35,40)(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t25?,26-,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 643.83 g/mol, XLogP of 3.28, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 6481518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).