tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate

C29H36N4O6 — CID 135256311

IUPACtert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2NC(=O)[C@@H](C)C=C)c2c(n1)CCO2
InChIInChI=1S/C29H36N4O6/c1-8-10-21(33-28(36)39-29(4,5)6)24-16-20(25-22(31-24)13-14-38-25)19-12-11-18(30-27(35)37-7)15-23(19)32-26(34)17(3)9-2/h8-9,11-12,15-17,21H,1-2,10,13-14H2,3-7H3,(H,30,35)(H,32,34)(H,33,36)/t17-,21-/m0/s1
InChIKeyBBJLDWSVWAGZPU-UWJYYQICSA-N
MW536.63 g/mol
LogP5.76
Rot. Bonds9

About tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate

tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate (PubChem CID 135256311) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate
PubChem CID135256311
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2NC(=O)[C@@H](C)C=C)c2c(n1)CCO2
InChIInChI=1S/C29H36N4O6/c1-8-10-21(33-28(36)39-29(4,5)6)24-16-20(25-22(31-24)13-14-38-25)19-12-11-18(30-27(35)37-7)15-23(19)32-26(34)17(3)9-2/h8-9,11-12,15-17,21H,1-2,10,13-14H2,3-7H3,(H,30,35)(H,32,34)(H,33,36)/t17-,21-/m0/s1
InChIKeyBBJLDWSVWAGZPU-UWJYYQICSA-N
XLogP5.76
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid
CID 90313168
tert-butyl N-[1-[5-[4-cyano-2-(2-methylbut-3-enoylamino)phenyl]-3-pyridinyl]but-3-enyl]carbamate
CID 123653509
tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
tert-butyl N-[(1S)-1-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 87133255
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
CID 131736630
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
methyl N-[2-[[(2R)-2-methylbut-3-enoyl]amino]phenyl]carbamate
CID 175694319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate (CID 135256311) is tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)OC)cc2NC(=O)[C@@H](C)C=C)c2c(n1)CCO2.
What is the InChIKey of tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate?
The InChIKey is BBJLDWSVWAGZPU-UWJYYQICSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-8-10-21(33-28(36)39-29(4,5)6)24-16-20(25-22(31-24)13-14-38-25)19-12-11-18(30-27(35)37-7)15-23(19)32-26(34)17(3)9-2/h8-9,11-12,15-17,21H,1-2,10,13-14H2,3-7H3,(H,30,35)(H,32,34)(H,33,36)/t17-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate?
tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[7-[4-(methoxycarbonylamino)-2-[[(2S)-2-methylbut-3-enoyl]amino]phenyl]-2,3-dihydrofuro[3,2-b]pyridin-5-yl]but-3-enyl]carbamate is sourced from PubChem (CID 135256311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).