tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate

C35H49N9O9 — CID 129100459

IUPACtert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H]2O[C@H](CN=[N+]=[N-])C(O)C2O)cc1
InChIInChI=1S/C35H49N9O9/c1-35(2,3)53-34(51)39-17-15-21-11-13-23(14-12-21)41-31(48)24(10-7-16-38-33(36)50)43-32(49)25(18-22-8-5-4-6-9-22)42-28(45)19-26-29(46)30(47)27(52-26)20-40-44-37/h4-6,8-9,11-14,24-27,29-30,46-47H,7,10,15-20H2,1-3H3,(H,39,51)(H,41,48)(H,42,45)(H,43,49)(H3,36,38,50)/t24?,25-,26+,27-,29?,30?/m1/s1
InChIKeySCHSRKVENFJVCU-HTILHLSWSA-N
MW739.83 g/mol
LogP1.54
Rot. Bonds18

About tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate (PubChem CID 129100459) has the molecular formula C35H49N9O9 and a molecular weight of 739.83 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate
PubChem CID129100459
Molecular FormulaC35H49N9O9
Molecular Weight739.83 g/mol
Exact Mass739.37
IUPAC Nametert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H]2O[C@H](CN=[N+]=[N-])C(O)C2O)cc1
InChIInChI=1S/C35H49N9O9/c1-35(2,3)53-34(51)39-17-15-21-11-13-23(14-12-21)41-31(48)24(10-7-16-38-33(36)50)43-32(49)25(18-22-8-5-4-6-9-22)42-28(45)19-26-29(46)30(47)27(52-26)20-40-44-37/h4-6,8-9,11-14,24-27,29-30,46-47H,7,10,15-20H2,1-3H3,(H,39,51)(H,41,48)(H,42,45)(H,43,49)(H3,36,38,50)/t24?,25-,26+,27-,29?,30?/m1/s1
InChIKeySCHSRKVENFJVCU-HTILHLSWSA-N
XLogP1.54
TPSA279.20 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 51.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[3-[[(2S)-5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-2-benzyl-4-oxopentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl]carbamate
CID 157263431
tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
CID 167485737
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
tert-butyl (2S)-2-[[(2S)-2-[[(2R)-2-(2-azidoethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 89223571
[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
CID 155207280
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70792717
(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
benzyl 2-[4-[[(2S)-2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 10581107
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide
CID 59482978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate (CID 129100459) is tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H]2O[C@H](CN=[N+]=[N-])C(O)C2O)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate?
The InChIKey is SCHSRKVENFJVCU-HTILHLSWSA-N. The full InChI is InChI=1S/C35H49N9O9/c1-35(2,3)53-34(51)39-17-15-21-11-13-23(14-12-21)41-31(48)24(10-7-16-38-33(36)50)43-32(49)25(18-22-8-5-4-6-9-22)42-28(45)19-26-29(46)30(47)27(52-26)20-40-44-37/h4-6,8-9,11-14,24-27,29-30,46-47H,7,10,15-20H2,1-3H3,(H,39,51)(H,41,48)(H,42,45)(H,43,49)(H3,36,38,50)/t24?,25-,26+,27-,29?,30?/m1/s1.
What are the key properties of tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate has a molecular weight of 739.83 g/mol, XLogP of 1.54, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[2-[[(2R)-2-[[2-[(2S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 129100459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).