benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C34H46N4O7 — CID 102236151

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C34H46N4O7/c1-21(2)17-26(29(39)30(40)33(43)35-25-15-11-8-12-16-25)36-31(41)27(18-22(3)4)37-32(42)28(19-23(5)6)38-34(44)45-20-24-13-9-7-10-14-24/h7-16,21-23,26-28H,17-20H2,1-6H3,(H,35,43)(H,36,41)(H,37,42)(H,38,44)/t26-,27-,28-/m0/s1
InChIKeyHYISDYQCZADDEO-KCHLEUMXSA-N
MW622.76 g/mol
LogP4.17
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 102236151) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID102236151
Molecular FormulaC34H46N4O7
Molecular Weight622.76 g/mol
Exact Mass622.34
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C34H46N4O7/c1-21(2)17-26(29(39)30(40)33(43)35-25-15-11-8-12-16-25)36-31(41)27(18-22(3)4)37-32(42)28(19-23(5)6)38-34(44)45-20-24-13-9-7-10-14-24/h7-16,21-23,26-28H,17-20H2,1-6H3,(H,35,43)(H,36,41)(H,37,42)(H,38,44)/t26-,27-,28-/m0/s1
InChIKeyHYISDYQCZADDEO-KCHLEUMXSA-N
XLogP4.17
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.76
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162651583
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
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
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
CID 67335724
CID 67335724
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
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methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
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-[[(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 102236151) is benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HYISDYQCZADDEO-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-21(2)17-26(29(39)30(40)33(43)35-25-15-11-8-12-16-25)36-31(41)27(18-22(3)4)37-32(42)28(19-23(5)6)38-34(44)45-20-24-13-9-7-10-14-24/h7-16,21-23,26-28H,17-20H2,1-6H3,(H,35,43)(H,36,41)(H,37,42)(H,38,44)/t26-,27-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 4.17, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-anilino-6-methyl-1,2,3-trioxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 102236151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).