(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide

C18H29N5O4 — CID 73354462

IUPAC(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CC=C[C@H]1C(N)=O
InChIInChI=1S/C18H29N5O4/c1-11(2)9-13(22-18(27)12-5-3-7-20-12)17(26)21-10-15(24)23-8-4-6-14(23)16(19)25/h4,6,11-14,20H,3,5,7-10H2,1-2H3,(H2,19,25)(H,21,26)(H,22,27)/t12-,13-,14-/m0/s1
InChIKeyUIZRJBPVTFXXKV-IHRRRGAJSA-N
MW379.46 g/mol
LogP-1.36
Rot. Bonds8

About (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide

(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 73354462) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID73354462
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CC=C[C@H]1C(N)=O
InChIInChI=1S/C18H29N5O4/c1-11(2)9-13(22-18(27)12-5-3-7-20-12)17(26)21-10-15(24)23-8-4-6-14(23)16(19)25/h4,6,11-14,20H,3,5,7-10H2,1-2H3,(H2,19,25)(H,21,26)(H,22,27)/t12-,13-,14-/m0/s1
InChIKeyUIZRJBPVTFXXKV-IHRRRGAJSA-N
XLogP-1.36
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide (CID 73354462) is (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CC=C[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is UIZRJBPVTFXXKV-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-11(2)9-13(22-18(27)12-5-3-7-20-12)17(26)21-10-15(24)23-8-4-6-14(23)16(19)25/h4,6,11-14,20H,3,5,7-10H2,1-2H3,(H2,19,25)(H,21,26)(H,22,27)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of -1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 73354462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).