(2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid

C21H35N3O6 — CID 7094857

IUPAC(2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14?,15?,16-/m0/s1
InChIKeyQAWUZTZYTDHJPF-LBDPXKHJSA-N
MW425.53 g/mol
LogP1.90
Rot. Bonds6

About (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid

(2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 7094857) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID7094857
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name(2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14?,15?,16-/m0/s1
InChIKeyQAWUZTZYTDHJPF-LBDPXKHJSA-N
XLogP1.90
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid (CID 7094857) is (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid is C[C@H](NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is QAWUZTZYTDHJPF-LBDPXKHJSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14?,15?,16-/m0/s1.
What are the key properties of (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid?
(2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 7094857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).