N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide

C35H38N4O4 — CID 57345724

IUPACN-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cccnc3)cccc2C1=O
InChIInChI=1S/C35H38N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-15-17-29(18-16-26)42-28-11-6-5-7-12-28)43-33-30(35(39)41)13-8-14-31(33)37-34(40)27-10-9-19-36-20-27/h5-20,24-25,32H,21-23H2,1-4H3,(H,37,40)/t25-,32+/m0/s1
InChIKeyGRBOGTWWZKYPDA-ZOYWYXQUSA-N
MW578.71 g/mol
LogP6.51
Rot. Bonds9

About N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide

N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide (PubChem CID 57345724) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide
PubChem CID57345724
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC NameN-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide
SMILESCC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cccnc3)cccc2C1=O
InChIInChI=1S/C35H38N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-15-17-29(18-16-26)42-28-11-6-5-7-12-28)43-33-30(35(39)41)13-8-14-31(33)37-34(40)27-10-9-19-36-20-27/h5-20,24-25,32H,21-23H2,1-4H3,(H,37,40)/t25-,32+/m0/s1
InChIKeyGRBOGTWWZKYPDA-ZOYWYXQUSA-N
XLogP6.51
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide (CID 57345724) is N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide is CC(C)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cccnc3)cccc2C1=O.
What is the InChIKey of N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide?
The InChIKey is GRBOGTWWZKYPDA-ZOYWYXQUSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-15-17-29(18-16-26)42-28-11-6-5-7-12-28)43-33-30(35(39)41)13-8-14-31(33)37-34(40)27-10-9-19-36-20-27/h5-20,24-25,32H,21-23H2,1-4H3,(H,37,40)/t25-,32+/m0/s1.
What are the key properties of N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide?
N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide is sourced from PubChem (CID 57345724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).