tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate

C28H45N7O8 — CID 15003920

IUPACtert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NN
InChIInChI=1S/C28H45N7O8/c1-17(2)13-19(26(40)35-30)33-24(38)20(14-22(29)36)34-25(39)21(16-42-15-18-9-7-6-8-10-18)32-23(37)11-12-31-27(41)43-28(3,4)5/h6-10,17,19-21H,11-16,30H2,1-5H3,(H2,29,36)(H,31,41)(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t19-,20-,21-/m0/s1
InChIKeyXGUOEUXOOGFYGK-ACRUOGEOSA-N
MW607.71 g/mol
LogP-0.52
Rot. Bonds17

About tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 15003920) has the molecular formula C28H45N7O8 and a molecular weight of 607.71 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID15003920
Molecular FormulaC28H45N7O8
Molecular Weight607.71 g/mol
Exact Mass607.33
IUPAC Nametert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NN
InChIInChI=1S/C28H45N7O8/c1-17(2)13-19(26(40)35-30)33-24(38)20(14-22(29)36)34-25(39)21(16-42-15-18-9-7-6-8-10-18)32-23(37)11-12-31-27(41)43-28(3,4)5/h6-10,17,19-21H,11-16,30H2,1-5H3,(H2,29,36)(H,31,41)(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t19-,20-,21-/m0/s1
InChIKeyXGUOEUXOOGFYGK-ACRUOGEOSA-N
XLogP-0.52
TPSA233.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl 2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetate
CID 131716233
benzyl (3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10371852
tert-butyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoate
CID 14630980
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
CID 88635058
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 3011023
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate (CID 15003920) is tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](COCc1ccccc1)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NN.
What is the InChIKey of tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is XGUOEUXOOGFYGK-ACRUOGEOSA-N. The full InChI is InChI=1S/C28H45N7O8/c1-17(2)13-19(26(40)35-30)33-24(38)20(14-22(29)36)34-25(39)21(16-42-15-18-9-7-6-8-10-18)32-23(37)11-12-31-27(41)43-28(3,4)5/h6-10,17,19-21H,11-16,30H2,1-5H3,(H2,29,36)(H,31,41)(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 607.71 g/mol, XLogP of -0.52, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 15003920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).