2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C26H42N4O8 — CID 58705786

IUPAC2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C26H42N4O8/c1-4-9-18(22(33)24(35)27-14-20(31)32)28-23(34)19-12-8-13-30(19)25(36)21(17-10-6-5-7-11-17)29-26(37)38-15-16(2)3/h16-19,21H,4-15H2,1-3H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)/t18-,19-,21-/m0/s1
InChIKeyTZOYZZHSTXKXCE-ZJOUEHCJSA-N
MW538.64 g/mol
LogP1.36
Rot. Bonds13

About 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 58705786) has the molecular formula C26H42N4O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
PubChem CID58705786
Molecular FormulaC26H42N4O8
Molecular Weight538.64 g/mol
Exact Mass538.30
IUPAC Name2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
SMILESCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C26H42N4O8/c1-4-9-18(22(33)24(35)27-14-20(31)32)28-23(34)19-12-8-13-30(19)25(36)21(17-10-6-5-7-11-17)29-26(37)38-15-16(2)3/h16-19,21H,4-15H2,1-3H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)/t18-,19-,21-/m0/s1
InChIKeyTZOYZZHSTXKXCE-ZJOUEHCJSA-N
XLogP1.36
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 58705786) is 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
The InChIKey is TZOYZZHSTXKXCE-ZJOUEHCJSA-N. The full InChI is InChI=1S/C26H42N4O8/c1-4-9-18(22(33)24(35)27-14-20(31)32)28-23(34)19-12-8-13-30(19)25(36)21(17-10-6-5-7-11-17)29-26(37)38-15-16(2)3/h16-19,21H,4-15H2,1-3H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)/t18-,19-,21-/m0/s1.
What are the key properties of 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?
2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 538.64 g/mol, XLogP of 1.36, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 58705786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).