(2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C25H40N8O6 — CID 56675024

IUPAC(2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1cnc[nH]1)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C25H40N8O6/c1-5-14(2)21(25(39)31-15(3)22(26)36)32-24(38)18-7-6-10-33(18)20(35)12-28-23(37)16(4)30-19(34)9-8-17-11-27-13-29-17/h11,13-16,18,21H,5-10,12H2,1-4H3,(H2,26,36)(H,27,29)(H,28,37)(H,30,34)(H,31,39)(H,32,38)/t14-,15+,16-,18-,21-/m0/s1
InChIKeyDRBANBLHQVVAFT-YNKVZBMKSA-N
MW548.65 g/mol
LogP-1.52
Rot. Bonds14

About (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 56675024) has the molecular formula C25H40N8O6 and a molecular weight of 548.65 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID56675024
Molecular FormulaC25H40N8O6
Molecular Weight548.65 g/mol
Exact Mass548.31
IUPAC Name(2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1cnc[nH]1)C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C25H40N8O6/c1-5-14(2)21(25(39)31-15(3)22(26)36)32-24(38)18-7-6-10-33(18)20(35)12-28-23(37)16(4)30-19(34)9-8-17-11-27-13-29-17/h11,13-16,18,21H,5-10,12H2,1-4H3,(H2,26,36)(H,27,29)(H,28,37)(H,30,34)(H,31,39)(H,32,38)/t14-,15+,16-,18-,21-/m0/s1
InChIKeyDRBANBLHQVVAFT-YNKVZBMKSA-N
XLogP-1.52
TPSA208.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 5-1.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 56675024) is (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1cnc[nH]1)C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is DRBANBLHQVVAFT-YNKVZBMKSA-N. The full InChI is InChI=1S/C25H40N8O6/c1-5-14(2)21(25(39)31-15(3)22(26)36)32-24(38)18-7-6-10-33(18)20(35)12-28-23(37)16(4)30-19(34)9-8-17-11-27-13-29-17/h11,13-16,18,21H,5-10,12H2,1-4H3,(H2,26,36)(H,27,29)(H,28,37)(H,30,34)(H,31,39)(H,32,38)/t14-,15+,16-,18-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 548.65 g/mol, XLogP of -1.52, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56675024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).