(2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide

C26H33Cl4N7O3 — CID 10439054

IUPAC(2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
SMILESNC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C26H33Cl4N7O3/c27-18-5-3-16(20(29)12-18)7-10-36(14-23(32)38)24(39)15-37(11-8-17-4-6-19(28)13-21(17)30)25(40)22(31)2-1-9-35-26(33)34/h3-6,12-13,22H,1-2,7-11,14-15,31H2,(H2,32,38)(H4,33,34,35)/t22-/m0/s1
InChIKeyJSQFOUMIWIGWDW-QFIPXVFZSA-N
MW633.41 g/mol
LogP2.61
Rot. Bonds15

About (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide

(2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide (PubChem CID 10439054) has the molecular formula C26H33Cl4N7O3 and a molecular weight of 633.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
PubChem CID10439054
Molecular FormulaC26H33Cl4N7O3
Molecular Weight633.41 g/mol
Exact Mass631.14
IUPAC Name(2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
SMILESNC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C26H33Cl4N7O3/c27-18-5-3-16(20(29)12-18)7-10-36(14-23(32)38)24(39)15-37(11-8-17-4-6-19(28)13-21(17)30)25(40)22(31)2-1-9-35-26(33)34/h3-6,12-13,22H,1-2,7-11,14-15,31H2,(H2,32,38)(H4,33,34,35)/t22-/m0/s1
InChIKeyJSQFOUMIWIGWDW-QFIPXVFZSA-N
XLogP2.61
TPSA174.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.41
LogP ≤ 52.61
H-Bond Donors ≤ 54
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'}

Analyze (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[bis(4-chlorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 54766612
Ac-Arg-D-Phe(4-Cl)-Arg-Phe(4-I)-NH2
CID 90643809
Ac-Val-Arg-D-Phe(4-Cl)-Cha-NH2
CID 155556466
(2S)-N-[(1R,2S)-2-(3-chlorophenyl)cyclohexyl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanoyl]amino]-4-methylpentanamide
CID 44409409
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl-methylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 57522131
H-Ala-Phe(4-Cl)-Leu-Leu-Arg-NH2
CID 10032227
[[N-(2,4-dichlorophenethyl)-N-(6-aminohexyl)]glycyl]-N-(2,4-dichlorophenethyl)glycinamide
CID 23730145
[L-arginyl]-N-(2,4-dichlorophenethyl)glycine 2,4-(dichlorophenethylamide)
CID 23730383
cis-(L-arginyl)amino-N-(2,4-dichlorophenylmethyl)-L-proline 2,4-dichlorophenethylamide
CID 23730507
3-Amino-N-[(R)-2-[4-(1-{[2-(4-chloro-phenyl)-acetylamino]-methyl}-cyclohexyl)-piperazin-1-yl]-1-(2,4-dichloro-benzyl)-2-oxo-ethyl]-propionamide
CID 44397027
3-Amino-N-((R)-1-(2,4-dichloro-benzyl)-2-{4-[1-(isobutylamino-methyl)-cyclohexyl]-piperazin-1-yl}-2-oxo-ethyl)-propionamide
CID 44397079
3-Amino-N-((R)-1-(2,4-dichloro-benzyl)-2-oxo-2-{4-[1-(phenylacetylamino-methyl)-cyclohexyl]-piperazin-1-yl}-ethyl)-propionamide
CID 44397198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?
The IUPAC name of (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide (CID 10439054) is (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide is NC(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CN(CCc1ccc(Cl)cc1Cl)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?
The InChIKey is JSQFOUMIWIGWDW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33Cl4N7O3/c27-18-5-3-16(20(29)12-18)7-10-36(14-23(32)38)24(39)15-37(11-8-17-4-6-19(28)13-21(17)30)25(40)22(31)2-1-9-35-26(33)34/h3-6,12-13,22H,1-2,7-11,14-15,31H2,(H2,32,38)(H4,33,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide?
(2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide has a molecular weight of 633.41 g/mol, XLogP of 2.61, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[(2-amino-2-oxoethyl)-[2-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide is sourced from PubChem (CID 10439054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).