(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide

C32H61N5O5 — CID 118725165

IUPAC(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H61N5O5/c1-18(2)13-14-33-30(40)24(12)34-27(39)17-23(11)25(15-19(3)4)35-31(41)29(22(9)10)37-32(42)28(21(7)8)36-26(38)16-20(5)6/h18-25,28-29H,13-17H2,1-12H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)(H,37,42)/t23-,24-,25+,28-,29-/m0/s1
InChIKeyVBROOHAYFVCWQQ-PTJPLTMYSA-N
MW595.87 g/mol
LogP3.54
Rot. Bonds19

About (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide

(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide (PubChem CID 118725165) has the molecular formula C32H61N5O5 and a molecular weight of 595.87 g/mol. Its IUPAC name is (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide.

Molecular Properties

Compound Name(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
PubChem CID118725165
Molecular FormulaC32H61N5O5
Molecular Weight595.87 g/mol
Exact Mass595.47
IUPAC Name(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H61N5O5/c1-18(2)13-14-33-30(40)24(12)34-27(39)17-23(11)25(15-19(3)4)35-31(41)29(22(9)10)37-32(42)28(21(7)8)36-26(38)16-20(5)6/h18-25,28-29H,13-17H2,1-12H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)(H,37,42)/t23-,24-,25+,28-,29-/m0/s1
InChIKeyVBROOHAYFVCWQQ-PTJPLTMYSA-N
XLogP3.54
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.87
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide?
The IUPAC name of (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide (CID 118725165) is (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide.
What is the SMILES notation for (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide?
The canonical SMILES for (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide is CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C.
What is the InChIKey of (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide?
The InChIKey is VBROOHAYFVCWQQ-PTJPLTMYSA-N. The full InChI is InChI=1S/C32H61N5O5/c1-18(2)13-14-33-30(40)24(12)34-27(39)17-23(11)25(15-19(3)4)35-31(41)29(22(9)10)37-32(42)28(21(7)8)36-26(38)16-20(5)6/h18-25,28-29H,13-17H2,1-12H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)(H,37,42)/t23-,24-,25+,28-,29-/m0/s1.
What are the key properties of (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide?
(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide has a molecular weight of 595.87 g/mol, XLogP of 3.54, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide is sourced from PubChem (CID 118725165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).