tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C71H132N14O30 — CID 158992633

IUPACtert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(OCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])CC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C71H132N14O30/c1-70(2,3)114-68(91)85(69(92)115-71(4,5)6)113-56-55-109-48-47-105-40-39-101-35-31-97-27-23-93-19-15-77-67(90)61(11-7-9-13-75-64(87)58-110-52-49-106-44-41-102-36-32-98-28-24-94-20-16-78-82-72)57-63(86)62(81-66(89)60-112-54-51-108-46-43-104-38-34-100-30-26-96-22-18-80-84-74)12-8-10-14-76-65(88)59-111-53-50-107-45-42-103-37-33-99-29-25-95-21-17-79-83-73/h61-62H,7-60H2,1-6H3,(H,75,87)(H,76,88)(H,77,90)(H,81,89)/t61-,62+/m1/s1
InChIKeyOXBIETXEMNKZJC-PEEYQIPOSA-N
MW1661.90 g/mol
LogP4.10
Rot. Bonds85

About tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 158992633) has the molecular formula C71H132N14O30 and a molecular weight of 1661.90 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID158992633
Molecular FormulaC71H132N14O30
Molecular Weight1661.90 g/mol
Exact Mass1660.92
IUPAC Nametert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(OCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])CC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C71H132N14O30/c1-70(2,3)114-68(91)85(69(92)115-71(4,5)6)113-56-55-109-48-47-105-40-39-101-35-31-97-27-23-93-19-15-77-67(90)61(11-7-9-13-75-64(87)58-110-52-49-106-44-41-102-36-32-98-28-24-94-20-16-78-82-72)57-63(86)62(81-66(89)60-112-54-51-108-46-43-104-38-34-100-30-26-96-22-18-80-84-74)12-8-10-14-76-65(88)59-111-53-50-107-45-42-103-37-33-99-29-25-95-21-17-79-83-73/h61-62H,7-60H2,1-6H3,(H,75,87)(H,76,88)(H,77,90)(H,81,89)/t61-,62+/m1/s1
InChIKeyOXBIETXEMNKZJC-PEEYQIPOSA-N
XLogP4.10
TPSA529.42 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds85
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.90
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

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CID 177101607
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
CID 152944153
tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
CID 175464018
benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate
CID 158937043
tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
CID 162224366
methyl 6-[[2-[2-[2-[2-[[1-amino-2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexylidene]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
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(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 158992633) is tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(OCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])CC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OXBIETXEMNKZJC-PEEYQIPOSA-N. The full InChI is InChI=1S/C71H132N14O30/c1-70(2,3)114-68(91)85(69(92)115-71(4,5)6)113-56-55-109-48-47-105-40-39-101-35-31-97-27-23-93-19-15-77-67(90)61(11-7-9-13-75-64(87)58-110-52-49-106-44-41-102-36-32-98-28-24-94-20-16-78-82-72)57-63(86)62(81-66(89)60-112-54-51-108-46-43-104-38-34-100-30-26-96-22-18-80-84-74)12-8-10-14-76-65(88)59-111-53-50-107-45-42-103-37-33-99-29-25-95-21-17-79-83-73/h61-62H,7-60H2,1-6H3,(H,75,87)(H,76,88)(H,77,90)(H,81,89)/t61-,62+/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1661.90 g/mol, XLogP of 4.10, 85 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[2-[2-[[(2R,5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[4-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-oxononanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 158992633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).