benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate

C27H42N8O9 — CID 131713871

IUPACbenzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NN
InChIInChI=1S/C27H42N8O9/c1-14(2)11-18(23(39)31-17(25(41)35-30)9-10-20(28)37)32-24(40)19(12-21(29)38)33-26(42)22(15(3)36)34-27(43)44-13-16-7-5-4-6-8-16/h4-8,14-15,17-19,22,36H,9-13,30H2,1-3H3,(H2,28,37)(H2,29,38)(H,31,39)(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t15-,17+,18+,19+,22+/m1/s1
InChIKeyYBXUMROGCGNIHE-BUOYGBHESA-N
MW622.68 g/mol
LogP-2.71
Rot. Bonds18

About benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 131713871) has the molecular formula C27H42N8O9 and a molecular weight of 622.68 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID131713871
Molecular FormulaC27H42N8O9
Molecular Weight622.68 g/mol
Exact Mass622.31
IUPAC Namebenzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NN
InChIInChI=1S/C27H42N8O9/c1-14(2)11-18(23(39)31-17(25(41)35-30)9-10-20(28)37)32-24(40)19(12-21(29)38)33-26(42)22(15(3)36)34-27(43)44-13-16-7-5-4-6-8-16/h4-8,14-15,17-19,22,36H,9-13,30H2,1-3H3,(H2,28,37)(H2,29,38)(H,31,39)(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t15-,17+,18+,19+,22+/m1/s1
InChIKeyYBXUMROGCGNIHE-BUOYGBHESA-N
XLogP-2.71
TPSA287.16 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 5-2.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10129551
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]decanoic acid
CID 23584344
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 10285048
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 131713871) is benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NN.
What is the InChIKey of benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is YBXUMROGCGNIHE-BUOYGBHESA-N. The full InChI is InChI=1S/C27H42N8O9/c1-14(2)11-18(23(39)31-17(25(41)35-30)9-10-20(28)37)32-24(40)19(12-21(29)38)33-26(42)22(15(3)36)34-27(43)44-13-16-7-5-4-6-8-16/h4-8,14-15,17-19,22,36H,9-13,30H2,1-3H3,(H2,28,37)(H2,29,38)(H,31,39)(H,32,40)(H,33,42)(H,34,43)(H,35,41)/t15-,17+,18+,19+,22+/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 622.68 g/mol, XLogP of -2.71, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-hydrazinyl-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131713871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).