(3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide

C35H53N5O5 — CID 56657671

IUPAC(3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide
SMILESCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC
InChIInChI=1S/C35H53N5O5/c1-6-8-17-28(38-31(42)19-18-26-14-10-9-11-15-26)34(44)39-29(21-24(3)4)30(41)22-32(43)40-33(25(5)7-2)35(45)37-23-27-16-12-13-20-36-27/h9-16,20,24-25,28-30,33,41H,6-8,17-19,21-23H2,1-5H3,(H,37,45)(H,38,42)(H,39,44)(H,40,43)/t25-,28+,29+,30+,33+/m1/s1
InChIKeyIWTGIFJJNUPIOB-OZIPUQOZSA-N
MW623.84 g/mol
LogP3.82
Rot. Bonds20

About (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide

(3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide (PubChem CID 56657671) has the molecular formula C35H53N5O5 and a molecular weight of 623.84 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide
PubChem CID56657671
Molecular FormulaC35H53N5O5
Molecular Weight623.84 g/mol
Exact Mass623.40
IUPAC Name(3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide
SMILESCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC
InChIInChI=1S/C35H53N5O5/c1-6-8-17-28(38-31(42)19-18-26-14-10-9-11-15-26)34(44)39-29(21-24(3)4)30(41)22-32(43)40-33(25(5)7-2)35(45)37-23-27-16-12-13-20-36-27/h9-16,20,24-25,28-30,33,41H,6-8,17-19,21-23H2,1-5H3,(H,37,45)(H,38,42)(H,39,44)(H,40,43)/t25-,28+,29+,30+,33+/m1/s1
InChIKeyIWTGIFJJNUPIOB-OZIPUQOZSA-N
XLogP3.82
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.84
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide?
The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide (CID 56657671) is (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide.
What is the SMILES notation for (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide?
The canonical SMILES for (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide is CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC.
What is the InChIKey of (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide?
The InChIKey is IWTGIFJJNUPIOB-OZIPUQOZSA-N. The full InChI is InChI=1S/C35H53N5O5/c1-6-8-17-28(38-31(42)19-18-26-14-10-9-11-15-26)34(44)39-29(21-24(3)4)30(41)22-32(43)40-33(25(5)7-2)35(45)37-23-27-16-12-13-20-36-27/h9-16,20,24-25,28-30,33,41H,6-8,17-19,21-23H2,1-5H3,(H,37,45)(H,38,42)(H,39,44)(H,40,43)/t25-,28+,29+,30+,33+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide?
(3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide has a molecular weight of 623.84 g/mol, XLogP of 3.82, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-6-methyl-N-[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-[[(2S)-2-(3-phenylpropanoylamino)hexanoyl]amino]heptanamide is sourced from PubChem (CID 56657671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).