(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid

C24H29N7O7S — CID 131965412

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H29N7O7S/c25-24(26)29-16-7-4-6-15(12-16)21(33)28-14-20(32)27-13-18(23(35)36)30-22(34)19-10-5-11-31(19)39(37,38)17-8-2-1-3-9-17/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,32)(H,28,33)(H,30,34)(H,35,36)(H4,25,26,29)/t18-,19-/m0/s1
InChIKeyBMHOPYDAWFKHEW-OALUTQOASA-N
MW559.61 g/mol
LogP-1.14
Rot. Bonds11

About (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 131965412) has the molecular formula C24H29N7O7S and a molecular weight of 559.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID131965412
Molecular FormulaC24H29N7O7S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H29N7O7S/c25-24(26)29-16-7-4-6-15(12-16)21(33)28-14-20(32)27-13-18(23(35)36)30-22(34)19-10-5-11-31(19)39(37,38)17-8-2-1-3-9-17/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,32)(H,28,33)(H,30,34)(H,35,36)(H4,25,26,29)/t18-,19-/m0/s1
InChIKeyBMHOPYDAWFKHEW-OALUTQOASA-N
XLogP-1.14
TPSA226.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 131965412) is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is BMHOPYDAWFKHEW-OALUTQOASA-N. The full InChI is InChI=1S/C24H29N7O7S/c25-24(26)29-16-7-4-6-15(12-16)21(33)28-14-20(32)27-13-18(23(35)36)30-22(34)19-10-5-11-31(19)39(37,38)17-8-2-1-3-9-17/h1-4,6-9,12,18-19H,5,10-11,13-14H2,(H,27,32)(H,28,33)(H,30,34)(H,35,36)(H4,25,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 559.61 g/mol, XLogP of -1.14, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 131965412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).