(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C17H33N5O3 — CID 134528676

IUPAC(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C17H33N5O3/c1-11(2)10-12(19)17(25)22-9-5-7-14(22)16(24)21-13(15(20)23)6-3-4-8-18/h11-14H,3-10,18-19H2,1-2H3,(H2,20,23)(H,21,24)/t12-,13-,14-/m0/s1
InChIKeyCKFGXGPELZXAMZ-IHRRRGAJSA-N
MW355.48 g/mol
LogP-0.55
Rot. Bonds10

About (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134528676) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
PubChem CID134528676
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C17H33N5O3/c1-11(2)10-12(19)17(25)22-9-5-7-14(22)16(24)21-13(15(20)23)6-3-4-8-18/h11-14H,3-10,18-19H2,1-2H3,(H2,20,23)(H,21,24)/t12-,13-,14-/m0/s1
InChIKeyCKFGXGPELZXAMZ-IHRRRGAJSA-N
XLogP-0.55
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 134528676) is (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CKFGXGPELZXAMZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-11(2)10-12(19)17(25)22-9-5-7-14(22)16(24)21-13(15(20)23)6-3-4-8-18/h11-14H,3-10,18-19H2,1-2H3,(H2,20,23)(H,21,24)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134528676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).