tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C29H40IN3O5S — CID 140532678

IUPACtert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(NC(=O)[C@H](CCS(C)(C)I)NC(=O)OCc3ccccc3)ccc2C1
InChIInChI=1S/C29H40IN3O5S/c1-29(2,3)38-28(36)33-16-9-12-22-18-24(14-13-23(22)19-33)31-26(34)25(15-17-39(4,5)30)32-27(35)37-20-21-10-7-6-8-11-21/h6-8,10-11,13-14,18,25H,9,12,15-17,19-20H2,1-5H3,(H,31,34)(H,32,35)/t25-/m0/s1
InChIKeyYUUOSAWDSBMLLS-VWLOTQADSA-N
MW669.63 g/mol
LogP6.41
Rot. Bonds8

About tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 140532678) has the molecular formula C29H40IN3O5S and a molecular weight of 669.63 g/mol. Its IUPAC name is tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID140532678
Molecular FormulaC29H40IN3O5S
Molecular Weight669.63 g/mol
Exact Mass669.17
IUPAC Nametert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2cc(NC(=O)[C@H](CCS(C)(C)I)NC(=O)OCc3ccccc3)ccc2C1
InChIInChI=1S/C29H40IN3O5S/c1-29(2,3)38-28(36)33-16-9-12-22-18-24(14-13-23(22)19-33)31-26(34)25(15-17-39(4,5)30)32-27(35)37-20-21-10-7-6-8-11-21/h6-8,10-11,13-14,18,25H,9,12,15-17,19-20H2,1-5H3,(H,31,34)(H,32,35)/t25-/m0/s1
InChIKeyYUUOSAWDSBMLLS-VWLOTQADSA-N
XLogP6.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate with MolForge

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Related Compounds

7-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 173151288
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 87114113
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 140532678) is tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCCc2cc(NC(=O)[C@H](CCS(C)(C)I)NC(=O)OCc3ccccc3)ccc2C1.
What is the InChIKey of tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is YUUOSAWDSBMLLS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40IN3O5S/c1-29(2,3)38-28(36)33-16-9-12-22-18-24(14-13-23(22)19-33)31-26(34)25(15-17-39(4,5)30)32-27(35)37-20-21-10-7-6-8-11-21/h6-8,10-11,13-14,18,25H,9,12,15-17,19-20H2,1-5H3,(H,31,34)(H,32,35)/t25-/m0/s1.
What are the key properties of tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 669.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(2S)-4-[iodo(dimethyl)-λ4-sulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 140532678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).