benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate

C28H44N2O5 — CID 58473080

IUPACbenzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC(C)C
InChIInChI=1S/C28H44N2O5/c1-18(2)13-23(27(33)29-24(21(7)31)14-19(3)4)16-26(32)25(15-20(5)6)30-28(34)35-17-22-11-9-8-10-12-22/h8-12,18-20,23-25H,13-17H2,1-7H3,(H,29,33)(H,30,34)/t23-,24+,25+/m1/s1
InChIKeyDFZKKOZBYVRPCW-DSITVLBTSA-N
MW488.67 g/mol
LogP5.07
Rot. Bonds15

About benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate

benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate (PubChem CID 58473080) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
PubChem CID58473080
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Namebenzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
SMILESCC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC(C)C
InChIInChI=1S/C28H44N2O5/c1-18(2)13-23(27(33)29-24(21(7)31)14-19(3)4)16-26(32)25(15-20(5)6)30-28(34)35-17-22-11-9-8-10-12-22/h8-12,18-20,23-25H,13-17H2,1-7H3,(H,29,33)(H,30,34)/t23-,24+,25+/m1/s1
InChIKeyDFZKKOZBYVRPCW-DSITVLBTSA-N
XLogP5.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate with MolForge

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Related Compounds

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CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
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methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
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benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
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benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
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CID 67335724
CID 67335724
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate (CID 58473080) is benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate is CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)CC(C)C.
What is the InChIKey of benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate?
The InChIKey is DFZKKOZBYVRPCW-DSITVLBTSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-18(2)13-23(27(33)29-24(21(7)31)14-19(3)4)16-26(32)25(15-20(5)6)30-28(34)35-17-22-11-9-8-10-12-22/h8-12,18-20,23-25H,13-17H2,1-7H3,(H,29,33)(H,30,34)/t23-,24+,25+/m1/s1.
What are the key properties of benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate?
benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate has a molecular weight of 488.67 g/mol, XLogP of 5.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate is sourced from PubChem (CID 58473080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).