N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide

C31H52N8O7 — CID 166942045

IUPACN-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide
SMILES[N-]=[N+]=NCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[C@H]1CCCCC[C@H](CCC(CC1)OC(=O)C3)OC(=O)C2
InChIInChI=1S/C31H52N8O7/c32-35-34-12-4-11-33-28(40)21-36-13-15-37-17-19-39-20-18-38(16-14-36)23-30(42)45-26-6-3-1-2-5-25(44-29(41)22-37)7-9-27(10-8-26)46-31(43)24-39/h25-27H,1-24H2,(H,33,40)/t25-,26+,27?
InChIKeyQZXRHTBXMGGYSU-ZVBBVAIHSA-N
MW648.81 g/mol
LogP1.31
Rot. Bonds6

About N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide

N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide (PubChem CID 166942045) has the molecular formula C31H52N8O7 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide
PubChem CID166942045
Molecular FormulaC31H52N8O7
Molecular Weight648.81 g/mol
Exact Mass648.40
IUPAC NameN-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide
SMILES[N-]=[N+]=NCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[C@H]1CCCCC[C@H](CCC(CC1)OC(=O)C3)OC(=O)C2
InChIInChI=1S/C31H52N8O7/c32-35-34-12-4-11-33-28(40)21-36-13-15-37-17-19-39-20-18-38(16-14-36)23-30(42)45-26-6-3-1-2-5-25(44-29(41)22-37)7-9-27(10-8-26)46-31(43)24-39/h25-27H,1-24H2,(H,33,40)/t25-,26+,27?
InChIKeyQZXRHTBXMGGYSU-ZVBBVAIHSA-N
XLogP1.31
TPSA169.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
CID 171364490
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CID 159982769
2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919570
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CID 106386601
N-(4-azidobutyl)piperidine-1-carboxamide
CID 106386926
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 159478410
N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101418883
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CID 55138752
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Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide?
The IUPAC name of N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide (CID 166942045) is N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide.
What is the SMILES notation for N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide?
The canonical SMILES for N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide is [N-]=[N+]=NCCCNC(=O)CN1CCN2CCN3CCN(CC1)CC(=O)O[C@H]1CCCCC[C@H](CCC(CC1)OC(=O)C3)OC(=O)C2.
What is the InChIKey of N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide?
The InChIKey is QZXRHTBXMGGYSU-ZVBBVAIHSA-N. The full InChI is InChI=1S/C31H52N8O7/c32-35-34-12-4-11-33-28(40)21-36-13-15-37-17-19-39-20-18-38(16-14-36)23-30(42)45-26-6-3-1-2-5-25(44-29(41)22-37)7-9-27(10-8-26)46-31(43)24-39/h25-27H,1-24H2,(H,33,40)/t25-,26+,27?.
What are the key properties of N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide?
N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide has a molecular weight of 648.81 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide is sourced from PubChem (CID 166942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).