ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate

C32H39N7O5 — CID 54514770

IUPACethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)NCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C32H39N7O5/c1-2-44-32(43)38-31(42)37-20-22-15-17-23(18-16-22)21-39(26(28(33)40)14-9-19-36-30(34)35)29(41)27(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,26-27H,2,9,14,19-21H2,1H3,(H2,33,40)(H4,34,35,36)(H2,37,38,42,43)/t26-/m1/s1
InChIKeyYLQOMVMVWNBHRI-AREMUKBSSA-N
MW601.71 g/mol
LogP2.71
Rot. Bonds14

About ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate

ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate (PubChem CID 54514770) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
PubChem CID54514770
Molecular FormulaC32H39N7O5
Molecular Weight601.71 g/mol
Exact Mass601.30
IUPAC Nameethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)NCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C32H39N7O5/c1-2-44-32(43)38-31(42)37-20-22-15-17-23(18-16-22)21-39(26(28(33)40)14-9-19-36-30(34)35)29(41)27(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,26-27H,2,9,14,19-21H2,1H3,(H2,33,40)(H4,34,35,36)(H2,37,38,42,43)/t26-/m1/s1
InChIKeyYLQOMVMVWNBHRI-AREMUKBSSA-N
XLogP2.71
TPSA195.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate with MolForge

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
CID 54191470
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
CID 54572534
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
CID 67614949
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
[4-[[[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl carbamate
CID 54198927
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
(2R)-5-(carbamoylamino)-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 57050076
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate?
The IUPAC name of ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate (CID 54514770) is ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate is CCOC(=O)NC(=O)NCc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCN=C(N)N)C(N)=O)cc1.
What is the InChIKey of ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate?
The InChIKey is YLQOMVMVWNBHRI-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-2-44-32(43)38-31(42)37-20-22-15-17-23(18-16-22)21-39(26(28(33)40)14-9-19-36-30(34)35)29(41)27(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,26-27H,2,9,14,19-21H2,1H3,(H2,33,40)(H4,34,35,36)(H2,37,38,42,43)/t26-/m1/s1.
What are the key properties of ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate?
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate has a molecular weight of 601.71 g/mol, XLogP of 2.71, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate is sourced from PubChem (CID 54514770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).