(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide

C28H35N7O4S — CID 67614949

IUPAC(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)N(Cc1ccccc1CNS(N)(=O)=O)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N7O4S/c29-26(36)24(16-9-17-33-28(30)31)35(19-23-15-8-7-14-22(23)18-34-40(32,38)39)27(37)25(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,24-25,34H,9,16-19H2,(H2,29,36)(H4,30,31,33)(H2,32,38,39)/t24-/m1/s1
InChIKeyDOSJGSMJOHWCGP-XMMPIXPASA-N
MW565.70 g/mol
LogP1.05
Rot. Bonds14

About (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide (PubChem CID 67614949) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
PubChem CID67614949
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
SMILESNC(=O)[C@@H](CCCN=C(N)N)N(Cc1ccccc1CNS(N)(=O)=O)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N7O4S/c29-26(36)24(16-9-17-33-28(30)31)35(19-23-15-8-7-14-22(23)18-34-40(32,38)39)27(37)25(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,24-25,34H,9,16-19H2,(H2,29,36)(H4,30,31,33)(H2,32,38,39)/t24-/m1/s1
InChIKeyDOSJGSMJOHWCGP-XMMPIXPASA-N
XLogP1.05
TPSA199.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
CID 67810467
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
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)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
CID 54191470
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
[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)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
CID 54165273

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide (CID 67614949) is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide is NC(=O)[C@@H](CCCN=C(N)N)N(Cc1ccccc1CNS(N)(=O)=O)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide?
The InChIKey is DOSJGSMJOHWCGP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35N7O4S/c29-26(36)24(16-9-17-33-28(30)31)35(19-23-15-8-7-14-22(23)18-34-40(32,38)39)27(37)25(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-15,24-25,34H,9,16-19H2,(H2,29,36)(H4,30,31,33)(H2,32,38,39)/t24-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide has a molecular weight of 565.70 g/mol, XLogP of 1.05, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide is sourced from PubChem (CID 67614949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).