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

C26H42N4O6 — CID 173422143

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)N[C@@H](C)C(=O)CCNCCO)C(C)C
InChIInChI=1S/C26H42N4O6/c1-17(2)15-21(29-26(35)36-16-20-9-7-6-8-10-20)24(33)30-23(18(3)4)25(34)28-19(5)22(32)11-12-27-13-14-31/h6-10,17-19,21,23,27,31H,11-16H2,1-5H3,(H,28,34)(H,29,35)(H,30,33)/t19-,21-,23?/m0/s1
InChIKeyLOBBEPHLFGYDDR-XTIMDYPVSA-N
MW506.64 g/mol
LogP1.51
Rot. Bonds16

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

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 173422143) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID173422143
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)N[C@@H](C)C(=O)CCNCCO)C(C)C
InChIInChI=1S/C26H42N4O6/c1-17(2)15-21(29-26(35)36-16-20-9-7-6-8-10-20)24(33)30-23(18(3)4)25(34)28-19(5)22(32)11-12-27-13-14-31/h6-10,17-19,21,23,27,31H,11-16H2,1-5H3,(H,28,34)(H,29,35)(H,30,33)/t19-,21-,23?/m0/s1
InChIKeyLOBBEPHLFGYDDR-XTIMDYPVSA-N
XLogP1.51
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-(2-hydroxyethylamino)acetyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70469891
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 173422143) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C(=O)N[C@@H](C)C(=O)CCNCCO)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is LOBBEPHLFGYDDR-XTIMDYPVSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-17(2)15-21(29-26(35)36-16-20-9-7-6-8-10-20)24(33)30-23(18(3)4)25(34)28-19(5)22(32)11-12-27-13-14-31/h6-10,17-19,21,23,27,31H,11-16H2,1-5H3,(H,28,34)(H,29,35)(H,30,33)/t19-,21-,23?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 1.51, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(2-hydroxyethylamino)-3-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 173422143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).