3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide

C33H38N6O5S — CID 18658005

IUPAC3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CSc4ccccc43)ccc2o1
InChIInChI=1S/C33H38N6O5S/c1-20(40)17-35-33(2,3)16-29(41)36-25-19-45-28-12-8-7-11-26(28)39(31(25)42)18-21-13-14-27-24(15-21)37-30(44-27)22-9-5-6-10-23(22)38-32(43)34-4/h5-15,20,25,35,40H,16-19H2,1-4H3,(H,36,41)(H2,34,38,43)/t20-,25-/m1/s1
InChIKeyALPXYODKTPWFSY-CJFMBICVSA-N
MW630.77 g/mol
LogP4.51
Rot. Bonds10

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (PubChem CID 18658005) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
PubChem CID18658005
Molecular FormulaC33H38N6O5S
Molecular Weight630.77 g/mol
Exact Mass630.26
IUPAC Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CSc4ccccc43)ccc2o1
InChIInChI=1S/C33H38N6O5S/c1-20(40)17-35-33(2,3)16-29(41)36-25-19-45-28-12-8-7-11-26(28)39(31(25)42)18-21-13-14-27-24(15-21)37-30(44-27)22-9-5-6-10-23(22)38-32(43)34-4/h5-15,20,25,35,40H,16-19H2,1-4H3,(H,36,41)(H2,34,38,43)/t20-,25-/m1/s1
InChIKeyALPXYODKTPWFSY-CJFMBICVSA-N
XLogP4.51
TPSA148.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.77
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide (CID 18658005) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide.
What is the SMILES notation for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is CNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CSc4ccccc43)ccc2o1.
What is the InChIKey of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
The InChIKey is ALPXYODKTPWFSY-CJFMBICVSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-20(40)17-35-33(2,3)16-29(41)36-25-19-45-28-12-8-7-11-26(28)39(31(25)42)18-21-13-14-27-24(15-21)37-30(44-27)22-9-5-6-10-23(22)38-32(43)34-4/h5-15,20,25,35,40H,16-19H2,1-4H3,(H,36,41)(H2,34,38,43)/t20-,25-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide?
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide has a molecular weight of 630.77 g/mol, XLogP of 4.51, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide is sourced from PubChem (CID 18658005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).