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

C21H40N4O4 — CID 91799224

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1
InChIKeyPNONBGCPQRQQBB-ZWKOTPCHSA-N
MW412.58 g/mol
LogP2.37
Rot. Bonds13

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

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 91799224) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID91799224
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1
InChIKeyPNONBGCPQRQQBB-ZWKOTPCHSA-N
XLogP2.37
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.37
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-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 91799224) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CC(C)CCNC(=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-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is PNONBGCPQRQQBB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-15(2)11-13-23-19(26)18(14-16-8-4-3-5-9-16)25-21(29)24-17(20(27)28)10-6-7-12-22/h15-18H,3-14,22H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 412.58 g/mol, XLogP of 2.37, 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-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 91799224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).