(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C22H42N4O4 — CID 25160334

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCCC(C)C(C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H42N4O4/c1-4-15(2)16(3)24-20(27)19(14-17-10-6-5-7-11-17)26-22(30)25-18(21(28)29)12-8-9-13-23/h15-19H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H2,25,26,30)/t15?,16?,18-,19+/m0/s1
InChIKeyQESTYHACMRZORU-YVZJPGBNSA-N
MW426.60 g/mol
LogP2.76
Rot. Bonds13

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25160334) has the molecular formula C22H42N4O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25160334
Molecular FormulaC22H42N4O4
Molecular Weight426.60 g/mol
Exact Mass426.32
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCCC(C)C(C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H42N4O4/c1-4-15(2)16(3)24-20(27)19(14-17-10-6-5-7-11-17)26-22(30)25-18(21(28)29)12-8-9-13-23/h15-19H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H2,25,26,30)/t15?,16?,18-,19+/m0/s1
InChIKeyQESTYHACMRZORU-YVZJPGBNSA-N
XLogP2.76
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 25160334) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CCC(C)C(C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is QESTYHACMRZORU-YVZJPGBNSA-N. The full InChI is InChI=1S/C22H42N4O4/c1-4-15(2)16(3)24-20(27)19(14-17-10-6-5-7-11-17)26-22(30)25-18(21(28)29)12-8-9-13-23/h15-19H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H2,25,26,30)/t15?,16?,18-,19+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 426.60 g/mol, XLogP of 2.76, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylpentan-2-ylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25160334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).