benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C32H37N7O7 — CID 139661176

IUPACbenzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESNC(=O)C(O)(c1ccccc1)c1ccccc1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C32H37N7O7/c33-29(43)32(45,22-12-5-2-6-13-22)24-15-8-7-14-23(24)28(42)25(16-9-17-36-30(34)35)39-27(41)19-37-26(40)18-38-31(44)46-20-21-10-3-1-4-11-21/h1-8,10-15,25,45H,9,16-20H2,(H2,33,43)(H,37,40)(H,38,44)(H,39,41)(H4,34,35,36)/t25-,32?/m0/s1
InChIKeyPLADLFBCOOVOSQ-HKIGIVDHSA-N
MW631.69 g/mol
LogP0.17
Rot. Bonds16

About benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 139661176) has the molecular formula C32H37N7O7 and a molecular weight of 631.69 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID139661176
Molecular FormulaC32H37N7O7
Molecular Weight631.69 g/mol
Exact Mass631.28
IUPAC Namebenzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESNC(=O)C(O)(c1ccccc1)c1ccccc1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C32H37N7O7/c33-29(43)32(45,22-12-5-2-6-13-22)24-15-8-7-14-23(24)28(42)25(16-9-17-36-30(34)35)39-27(41)19-37-26(40)18-38-31(44)46-20-21-10-3-1-4-11-21/h1-8,10-15,25,45H,9,16-20H2,(H2,33,43)(H,37,40)(H,38,44)(H,39,41)(H4,34,35,36)/t25-,32?/m0/s1
InChIKeyPLADLFBCOOVOSQ-HKIGIVDHSA-N
XLogP0.17
TPSA241.32 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 50.17
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'}

Analyze benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]pentanoic acid;hydrochloride
CID 52993950
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 124716483
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 175970964
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075269
(2R)-5-(diaminomethylideneazaniumyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoate
CID 7075271
naphthalen-1-yl (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 70542343

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 139661176) is benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is NC(=O)C(O)(c1ccccc1)c1ccccc1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is PLADLFBCOOVOSQ-HKIGIVDHSA-N. The full InChI is InChI=1S/C32H37N7O7/c33-29(43)32(45,22-12-5-2-6-13-22)24-15-8-7-14-23(24)28(42)25(16-9-17-36-30(34)35)39-27(41)19-37-26(40)18-38-31(44)46-20-21-10-3-1-4-11-21/h1-8,10-15,25,45H,9,16-20H2,(H2,33,43)(H,37,40)(H,38,44)(H,39,41)(H4,34,35,36)/t25-,32?/m0/s1.
What are the key properties of benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 631.69 g/mol, XLogP of 0.17, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[[(2S)-1-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 139661176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).