(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid

C24H41N5O7 — CID 59404231

IUPAC(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CNCCCC[C@H](N)C(=O)O
InChIInChI=1S/C24H41N5O7/c1-23(2,3)35-20(31)15-29(16-21(32)36-24(4,5)6)19(30)14-28-12-11-27-18(28)13-26-10-8-7-9-17(25)22(33)34/h11-12,17,26H,7-10,13-16,25H2,1-6H3,(H,33,34)/t17-/m0/s1
InChIKeyBEPAMPFEHBAUOO-KRWDZBQOSA-N
MW511.62 g/mol
LogP1.07
Rot. Bonds14

About (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid

(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid (PubChem CID 59404231) has the molecular formula C24H41N5O7 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid
PubChem CID59404231
Molecular FormulaC24H41N5O7
Molecular Weight511.62 g/mol
Exact Mass511.30
IUPAC Name(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CNCCCC[C@H](N)C(=O)O
InChIInChI=1S/C24H41N5O7/c1-23(2,3)35-20(31)15-29(16-21(32)36-24(4,5)6)19(30)14-28-12-11-27-18(28)13-26-10-8-7-9-17(25)22(33)34/h11-12,17,26H,7-10,13-16,25H2,1-6H3,(H,33,34)/t17-/m0/s1
InChIKeyBEPAMPFEHBAUOO-KRWDZBQOSA-N
XLogP1.07
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid (CID 59404231) is (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)Cn1ccnc1CNCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid?
The InChIKey is BEPAMPFEHBAUOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H41N5O7/c1-23(2,3)35-20(31)15-29(16-21(32)36-24(4,5)6)19(30)14-28-12-11-27-18(28)13-26-10-8-7-9-17(25)22(33)34/h11-12,17,26H,7-10,13-16,25H2,1-6H3,(H,33,34)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid?
(2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid has a molecular weight of 511.62 g/mol, XLogP of 1.07, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[1-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]imidazol-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 59404231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).