(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid

C33H60N4O11 — CID 10699801

IUPAC(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCCC[C@@H](N)C(=O)O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H60N4O11/c1-30(2,3)45-24(38)18-36(19-25(39)46-31(4,5)6)17-23(28(42)35-16-14-13-15-22(34)29(43)44)37(20-26(40)47-32(7,8)9)21-27(41)48-33(10,11)12/h22-23H,13-21,34H2,1-12H3,(H,35,42)(H,43,44)/t22-,23?/m1/s1
InChIKeyTZCBVTQOGMZCFV-WTQRLHSKSA-N
MW688.86 g/mol
LogP2.02
Rot. Bonds18

About (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid

(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid (PubChem CID 10699801) has the molecular formula C33H60N4O11 and a molecular weight of 688.86 g/mol. Its IUPAC name is (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid
PubChem CID10699801
Molecular FormulaC33H60N4O11
Molecular Weight688.86 g/mol
Exact Mass688.43
IUPAC Name(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCCC[C@@H](N)C(=O)O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H60N4O11/c1-30(2,3)45-24(38)18-36(19-25(39)46-31(4,5)6)17-23(28(42)35-16-14-13-15-22(34)29(43)44)37(20-26(40)47-32(7,8)9)21-27(41)48-33(10,11)12/h22-23H,13-21,34H2,1-12H3,(H,35,42)(H,43,44)/t22-,23?/m1/s1
InChIKeyTZCBVTQOGMZCFV-WTQRLHSKSA-N
XLogP2.02
TPSA204.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid (CID 10699801) is (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCCC[C@@H](N)C(=O)O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid?
The InChIKey is TZCBVTQOGMZCFV-WTQRLHSKSA-N. The full InChI is InChI=1S/C33H60N4O11/c1-30(2,3)45-24(38)18-36(19-25(39)46-31(4,5)6)17-23(28(42)35-16-14-13-15-22(34)29(43)44)37(20-26(40)47-32(7,8)9)21-27(41)48-33(10,11)12/h22-23H,13-21,34H2,1-12H3,(H,35,42)(H,43,44)/t22-,23?/m1/s1.
What are the key properties of (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid?
(2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid has a molecular weight of 688.86 g/mol, XLogP of 2.02, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[2,3-bis[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 10699801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).