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

C45H54N4O4 — CID 15659163

IUPAC(3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C45H54N4O4/c1-5-31(4)29-46-42(51)28-41(50)40(25-30(2)3)48-45(53)43(47-37-21-7-6-8-22-37)49-44(52)36(26-34-19-13-17-32-15-9-11-23-38(32)34)27-35-20-14-18-33-16-10-12-24-39(33)35/h6-24,30-31,36,40-41,43,47,50H,5,25-29H2,1-4H3,(H,46,51)(H,48,53)(H,49,52)/t31-,40-,41-,43?/m0/s1
InChIKeyODZLAERBESNOMU-UUJWRJEYSA-N
MW714.95 g/mol
LogP7.39
Rot. Bonds18

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

(3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (PubChem CID 15659163) has the molecular formula C45H54N4O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
PubChem CID15659163
Molecular FormulaC45H54N4O4
Molecular Weight714.95 g/mol
Exact Mass714.41
IUPAC Name(3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)Nc1ccccc1
InChIInChI=1S/C45H54N4O4/c1-5-31(4)29-46-42(51)28-41(50)40(25-30(2)3)48-45(53)43(47-37-21-7-6-8-22-37)49-44(52)36(26-34-19-13-17-32-15-9-11-23-38(32)34)27-35-20-14-18-33-16-10-12-24-39(33)35/h6-24,30-31,36,40-41,43,47,50H,5,25-29H2,1-4H3,(H,46,51)(H,48,53)(H,49,52)/t31-,40-,41-,43?/m0/s1
InChIKeyODZLAERBESNOMU-UUJWRJEYSA-N
XLogP7.39
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 57.39
H-Bond Donors ≤ 55
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)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The IUPAC name of (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (CID 15659163) is (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide.
What is the SMILES notation for (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The canonical SMILES for (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]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)Nc1ccccc1.
What is the InChIKey of (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The InChIKey is ODZLAERBESNOMU-UUJWRJEYSA-N. The full InChI is InChI=1S/C45H54N4O4/c1-5-31(4)29-46-42(51)28-41(50)40(25-30(2)3)48-45(53)43(47-37-21-7-6-8-22-37)49-44(52)36(26-34-19-13-17-32-15-9-11-23-38(32)34)27-35-20-14-18-33-16-10-12-24-39(33)35/h6-24,30-31,36,40-41,43,47,50H,5,25-29H2,1-4H3,(H,46,51)(H,48,53)(H,49,52)/t31-,40-,41-,43?/m0/s1.
What are the key properties of (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
(3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide has a molecular weight of 714.95 g/mol, XLogP of 7.39, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[2-anilino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide is sourced from PubChem (CID 15659163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).