(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide

C24H30ClN7O5 — CID 56848198

IUPAC(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C24H30ClN7O5/c1-13(30-23(37)19(32-24(27)28)11-15-4-8-17(33)9-5-15)22(36)29-12-20(34)31-18(21(26)35)10-14-2-6-16(25)7-3-14/h2-9,13,18-19,33H,10-12H2,1H3,(H2,26,35)(H,29,36)(H,30,37)(H,31,34)(H4,27,28,32)/t13-,18+,19+/m1/s1
InChIKeySFPMPPAHFSFNNH-VMDGZTHMSA-N
MW532.00 g/mol
LogP-0.94
Rot. Bonds12

About (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide

(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide (PubChem CID 56848198) has the molecular formula C24H30ClN7O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide
PubChem CID56848198
Molecular FormulaC24H30ClN7O5
Molecular Weight532.00 g/mol
Exact Mass531.20
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide
SMILESC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C24H30ClN7O5/c1-13(30-23(37)19(32-24(27)28)11-15-4-8-17(33)9-5-15)22(36)29-12-20(34)31-18(21(26)35)10-14-2-6-16(25)7-3-14/h2-9,13,18-19,33H,10-12H2,1H3,(H2,26,35)(H,29,36)(H,30,37)(H,31,34)(H4,27,28,32)/t13-,18+,19+/m1/s1
InChIKeySFPMPPAHFSFNNH-VMDGZTHMSA-N
XLogP-0.94
TPSA215.02 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 5-0.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide (CID 56848198) is (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide is C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide?
The InChIKey is SFPMPPAHFSFNNH-VMDGZTHMSA-N. The full InChI is InChI=1S/C24H30ClN7O5/c1-13(30-23(37)19(32-24(27)28)11-15-4-8-17(33)9-5-15)22(36)29-12-20(34)31-18(21(26)35)10-14-2-6-16(25)7-3-14/h2-9,13,18-19,33H,10-12H2,1H3,(H2,26,35)(H,29,36)(H,30,37)(H,31,34)(H4,27,28,32)/t13-,18+,19+/m1/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide?
(2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide has a molecular weight of 532.00 g/mol, XLogP of -0.94, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[2-[[(2R)-2-[[(2S)-2-(diaminomethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanamide is sourced from PubChem (CID 56848198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).