(2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C28H42N6O5 — CID 23625391

IUPAC(2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESC/C=C1\CN(C(=O)[C@H](CCCCN=C(N)N)NC(=O)c2ccccc2)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1C
InChIInChI=1S/C28H42N6O5/c1-5-19-16-34(23(18(19)4)25(36)33-22(27(38)39)15-17(2)3)26(37)21(13-9-10-14-31-28(29)30)32-24(35)20-11-7-6-8-12-20/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)(H4,29,30,31)/b19-5+/t18-,21+,22+,23+/m1/s1
InChIKeyBJWAMDSUOTWAAR-UQFBLIRTSA-N
MW542.68 g/mol
LogP1.64
Rot. Bonds13

About (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 23625391) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID23625391
Molecular FormulaC28H42N6O5
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC Name(2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESC/C=C1\CN(C(=O)[C@H](CCCCN=C(N)N)NC(=O)c2ccccc2)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1C
InChIInChI=1S/C28H42N6O5/c1-5-19-16-34(23(18(19)4)25(36)33-22(27(38)39)15-17(2)3)26(37)21(13-9-10-14-31-28(29)30)32-24(35)20-11-7-6-8-12-20/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)(H4,29,30,31)/b19-5+/t18-,21+,22+,23+/m1/s1
InChIKeyBJWAMDSUOTWAAR-UQFBLIRTSA-N
XLogP1.64
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 51.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 23625391) is (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is C/C=C1\CN(C(=O)[C@H](CCCCN=C(N)N)NC(=O)c2ccccc2)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1C.
What is the InChIKey of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is BJWAMDSUOTWAAR-UQFBLIRTSA-N. The full InChI is InChI=1S/C28H42N6O5/c1-5-19-16-34(23(18(19)4)25(36)33-22(27(38)39)15-17(2)3)26(37)21(13-9-10-14-31-28(29)30)32-24(35)20-11-7-6-8-12-20/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)(H4,29,30,31)/b19-5+/t18-,21+,22+,23+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 542.68 g/mol, XLogP of 1.64, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R,4Z)-1-[(2S)-2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23625391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).