tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate

C39H51N5O7S — CID 67088336

IUPACtert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)N(C)c1cccc2ccccc12
InChIInChI=1S/C39H51N5O7S/c1-9-49-37(50-10-2)26(3)44(23-28-25-52-33-21-14-13-19-30(28)33)36(47)31(22-35(46)51-39(4,5)6)40-34(45)24-42(7)41-38(48)43(8)32-20-15-17-27-16-11-12-18-29(27)32/h11-21,25-26,31,37H,9-10,22-24H2,1-8H3,(H,40,45)(H,41,48)/t26-,31-/m0/s1
InChIKeyVCCDIXYFUDDQIV-HVNZXBJASA-N
MW733.93 g/mol
LogP6.08
Rot. Bonds16

About tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate (PubChem CID 67088336) has the molecular formula C39H51N5O7S and a molecular weight of 733.93 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate
PubChem CID67088336
Molecular FormulaC39H51N5O7S
Molecular Weight733.93 g/mol
Exact Mass733.35
IUPAC Nametert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)N(C)c1cccc2ccccc12
InChIInChI=1S/C39H51N5O7S/c1-9-49-37(50-10-2)26(3)44(23-28-25-52-33-21-14-13-19-30(28)33)36(47)31(22-35(46)51-39(4,5)6)40-34(45)24-42(7)41-38(48)43(8)32-20-15-17-27-16-11-12-18-29(27)32/h11-21,25-26,31,37H,9-10,22-24H2,1-8H3,(H,40,45)(H,41,48)/t26-,31-/m0/s1
InChIKeyVCCDIXYFUDDQIV-HVNZXBJASA-N
XLogP6.08
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.93
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate (CID 67088336) is tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)N(C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate?
The InChIKey is VCCDIXYFUDDQIV-HVNZXBJASA-N. The full InChI is InChI=1S/C39H51N5O7S/c1-9-49-37(50-10-2)26(3)44(23-28-25-52-33-21-14-13-19-30(28)33)36(47)31(22-35(46)51-39(4,5)6)40-34(45)24-42(7)41-38(48)43(8)32-20-15-17-27-16-11-12-18-29(27)32/h11-21,25-26,31,37H,9-10,22-24H2,1-8H3,(H,40,45)(H,41,48)/t26-,31-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate?
tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate has a molecular weight of 733.93 g/mol, XLogP of 6.08, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 67088336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).