benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C27H43N3O5 — CID 6604907

IUPACbenzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H43N3O5/c1-17(2)13-22(20(7)31)28-25(32)23(14-18(3)4)29-26(33)24(15-19(5)6)30-27(34)35-16-21-11-9-8-10-12-21/h8-12,17-19,22-24H,13-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t22-,23+,24-/m0/s1
InChIKeyATFNUSPXCODRJQ-VXNXHJTFSA-N
MW489.66 g/mol
LogP3.98
Rot. Bonds14

About benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 6604907) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID6604907
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H43N3O5/c1-17(2)13-22(20(7)31)28-25(32)23(14-18(3)4)29-26(33)24(15-19(5)6)30-27(34)35-16-21-11-9-8-10-12-21/h8-12,17-19,22-24H,13-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t22-,23+,24-/m0/s1
InChIKeyATFNUSPXCODRJQ-VXNXHJTFSA-N
XLogP3.98
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 6604907) is benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is ATFNUSPXCODRJQ-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-17(2)13-22(20(7)31)28-25(32)23(14-18(3)4)29-26(33)24(15-19(5)6)30-27(34)35-16-21-11-9-8-10-12-21/h8-12,17-19,22-24H,13-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t22-,23+,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 489.66 g/mol, XLogP of 3.98, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(2R)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6604907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).