6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid

C35H63N5O4 — CID 123157910

IUPAC6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid
SMILESCC(C)CC(=O)NCCCCC(NC(C)Cc1ccc(CC(C(=O)N(C)CCN(C)CCNC(C)C)C(C)C)cc1)C(=O)O
InChIInChI=1S/C35H63N5O4/c1-25(2)22-33(41)37-17-11-10-12-32(35(43)44)38-28(7)23-29-13-15-30(16-14-29)24-31(26(3)4)34(42)40(9)21-20-39(8)19-18-36-27(5)6/h13-16,25-28,31-32,36,38H,10-12,17-24H2,1-9H3,(H,37,41)(H,43,44)
InChIKeyHUQVIOJOLAEGFU-UHFFFAOYSA-N
MW617.92 g/mol
LogP4.20
Rot. Bonds23

About 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid

6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid (PubChem CID 123157910) has the molecular formula C35H63N5O4 and a molecular weight of 617.92 g/mol. Its IUPAC name is 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid.

Molecular Properties

Compound Name6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid
PubChem CID123157910
Molecular FormulaC35H63N5O4
Molecular Weight617.92 g/mol
Exact Mass617.49
IUPAC Name6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid
SMILESCC(C)CC(=O)NCCCCC(NC(C)Cc1ccc(CC(C(=O)N(C)CCN(C)CCNC(C)C)C(C)C)cc1)C(=O)O
InChIInChI=1S/C35H63N5O4/c1-25(2)22-33(41)37-17-11-10-12-32(35(43)44)38-28(7)23-29-13-15-30(16-14-29)24-31(26(3)4)34(42)40(9)21-20-39(8)19-18-36-27(5)6/h13-16,25-28,31-32,36,38H,10-12,17-24H2,1-9H3,(H,37,41)(H,43,44)
InChIKeyHUQVIOJOLAEGFU-UHFFFAOYSA-N
XLogP4.20
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.92
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid?
The IUPAC name of 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid (CID 123157910) is 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid.
What is the SMILES notation for 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid?
The canonical SMILES for 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid is CC(C)CC(=O)NCCCCC(NC(C)Cc1ccc(CC(C(=O)N(C)CCN(C)CCNC(C)C)C(C)C)cc1)C(=O)O.
What is the InChIKey of 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid?
The InChIKey is HUQVIOJOLAEGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N5O4/c1-25(2)22-33(41)37-17-11-10-12-32(35(43)44)38-28(7)23-29-13-15-30(16-14-29)24-31(26(3)4)34(42)40(9)21-20-39(8)19-18-36-27(5)6/h13-16,25-28,31-32,36,38H,10-12,17-24H2,1-9H3,(H,37,41)(H,43,44).
What are the key properties of 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid?
6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid has a molecular weight of 617.92 g/mol, XLogP of 4.20, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutanoylamino)-2-[1-[4-[3-methyl-2-[methyl-[2-[methyl-[2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]butyl]phenyl]propan-2-ylamino]hexanoic acid is sourced from PubChem (CID 123157910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).