(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide

C40H51N3O4S — CID 15659151

IUPAC(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC
InChIInChI=1S/C40H51N3O4S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(48-5)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35-,36-,40?/m0/s1
InChIKeyWBXOUUSSLFJVAX-AVFYAHPBSA-N
MW669.93 g/mol
LogP6.64
Rot. Bonds17

About (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide

(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide (PubChem CID 15659151) has the molecular formula C40H51N3O4S and a molecular weight of 669.93 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide
PubChem CID15659151
Molecular FormulaC40H51N3O4S
Molecular Weight669.93 g/mol
Exact Mass669.36
IUPAC Name(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC
InChIInChI=1S/C40H51N3O4S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(48-5)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35-,36-,40?/m0/s1
InChIKeyWBXOUUSSLFJVAX-AVFYAHPBSA-N
XLogP6.64
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide?
The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide (CID 15659151) is (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide.
What is the SMILES notation for (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide?
The canonical SMILES for (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide is CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)SC.
What is the InChIKey of (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide?
The InChIKey is WBXOUUSSLFJVAX-AVFYAHPBSA-N. The full InChI is InChI=1S/C40H51N3O4S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(48-5)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35-,36-,40?/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide?
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide has a molecular weight of 669.93 g/mol, XLogP of 6.64, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]-4-[[2-methylsulfanyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]heptanamide is sourced from PubChem (CID 15659151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).