(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid

C28H30Cl2N6O5 — CID 54502148

IUPAC(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid
SMILESCC(=O)N(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@](CCCN=C(N)N)(NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C28H30Cl2N6O5/c1-18(37)36(27(40)35-20-9-11-22(12-10-20)41-21-6-3-2-4-7-21)28(25(38)39,14-5-15-33-26(31)32)34-17-19-8-13-23(29)24(30)16-19/h2-4,6-13,16,34H,5,14-15,17H2,1H3,(H,35,40)(H,38,39)(H4,31,32,33)/t28-/m0/s1
InChIKeyYDEHQDFVHXWPEL-NDEPHWFRSA-N
MW601.49 g/mol
LogP4.79
Rot. Bonds12

About (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid

(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid (PubChem CID 54502148) has the molecular formula C28H30Cl2N6O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid
PubChem CID54502148
Molecular FormulaC28H30Cl2N6O5
Molecular Weight601.49 g/mol
Exact Mass600.17
IUPAC Name(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid
SMILESCC(=O)N(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@](CCCN=C(N)N)(NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C28H30Cl2N6O5/c1-18(37)36(27(40)35-20-9-11-22(12-10-20)41-21-6-3-2-4-7-21)28(25(38)39,14-5-15-33-26(31)32)34-17-19-8-13-23(29)24(30)16-19/h2-4,6-13,16,34H,5,14-15,17H2,1H3,(H,35,40)(H,38,39)(H4,31,32,33)/t28-/m0/s1
InChIKeyYDEHQDFVHXWPEL-NDEPHWFRSA-N
XLogP4.79
TPSA172.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.49
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid
CID 70189968
2-(3,4-dichlorophenyl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 7925219
(2S)-5-(diaminomethylideneamino)-2-[[(3,5-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid
CID 70190433
2-[2-chloro-4-[(4-phenoxyanilino)methyl]phenoxy]acetamide
CID 2992439
(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70189514
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(4-acetamidophenyl)acetate
CID 8609217
N-(3,4-dichlorophenyl)-2-(4-phenoxyphenoxy)acetamide
CID 2319916
phenoxybenzene;N-phenylacetamide
CID 174350344
3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea
CID 54419076
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-methoxyphenyl)urea
CID 47815544
[3-[(3,4-dichlorophenyl)methylamino]phenyl]urea
CID 43744497
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid?
The IUPAC name of (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid (CID 54502148) is (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid is CC(=O)N(C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@](CCCN=C(N)N)(NCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid?
The InChIKey is YDEHQDFVHXWPEL-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30Cl2N6O5/c1-18(37)36(27(40)35-20-9-11-22(12-10-20)41-21-6-3-2-4-7-21)28(25(38)39,14-5-15-33-26(31)32)34-17-19-8-13-23(29)24(30)16-19/h2-4,6-13,16,34H,5,14-15,17H2,1H3,(H,35,40)(H,38,39)(H4,31,32,33)/t28-/m0/s1.
What are the key properties of (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid?
(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid has a molecular weight of 601.49 g/mol, XLogP of 4.79, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 54502148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).