benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C34H51N7O7 — CID 85470898

IUPACbenzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
InChIKeyVAHRPHLZONNTFF-NUISNXNRSA-N
MW669.82 g/mol
LogP1.66
Rot. Bonds20

About benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 85470898) has the molecular formula C34H51N7O7 and a molecular weight of 669.82 g/mol. Its IUPAC name is benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID85470898
Molecular FormulaC34H51N7O7
Molecular Weight669.82 g/mol
Exact Mass669.38
IUPAC Namebenzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1
InChIInChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1
InChIKeyVAHRPHLZONNTFF-NUISNXNRSA-N
XLogP1.66
TPSA219.49 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 51.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 85470898) is benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is VAHRPHLZONNTFF-NUISNXNRSA-N. The full InChI is InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 669.82 g/mol, XLogP of 1.66, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 85470898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).