tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate

C31H44N6O11 — CID 118327055

IUPACtert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate
SMILESCC(=O)CCC1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(C)=O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C31H44N6O11/c1-18(38)9-11-23-29(43)35-22(8-6-7-14-32-30(44)48-31(3,4)5)28(42)36-24(27(41)33-17-19(2)39)13-15-47-25-12-10-20(37(45)46)16-21(25)26(40)34-23/h10,12,16,22-24H,6-9,11,13-15,17H2,1-5H3,(H,32,44)(H,33,41)(H,34,40)(H,35,43)(H,36,42)/t22?,23?,24-/m0/s1
InChIKeyKKYMAHHDTGJPRZ-VHYCJAOWSA-N
MW676.72 g/mol
LogP1.21
Rot. Bonds12

About tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate

tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate (PubChem CID 118327055) has the molecular formula C31H44N6O11 and a molecular weight of 676.72 g/mol. Its IUPAC name is tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate
PubChem CID118327055
Molecular FormulaC31H44N6O11
Molecular Weight676.72 g/mol
Exact Mass676.31
IUPAC Nametert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate
SMILESCC(=O)CCC1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(C)=O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C31H44N6O11/c1-18(38)9-11-23-29(43)35-22(8-6-7-14-32-30(44)48-31(3,4)5)28(42)36-24(27(41)33-17-19(2)39)13-15-47-25-12-10-20(37(45)46)16-21(25)26(40)34-23/h10,12,16,22-24H,6-9,11,13-15,17H2,1-5H3,(H,32,44)(H,33,41)(H,34,40)(H,35,43)(H,36,42)/t22?,23?,24-/m0/s1
InChIKeyKKYMAHHDTGJPRZ-VHYCJAOWSA-N
XLogP1.21
TPSA241.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate (CID 118327055) is tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate is CC(=O)CCC1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(C)=O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate?
The InChIKey is KKYMAHHDTGJPRZ-VHYCJAOWSA-N. The full InChI is InChI=1S/C31H44N6O11/c1-18(38)9-11-23-29(43)35-22(8-6-7-14-32-30(44)48-31(3,4)5)28(42)36-24(27(41)33-17-19(2)39)13-15-47-25-12-10-20(37(45)46)16-21(25)26(40)34-23/h10,12,16,22-24H,6-9,11,13-15,17H2,1-5H3,(H,32,44)(H,33,41)(H,34,40)(H,35,43)(H,36,42)/t22?,23?,24-/m0/s1.
What are the key properties of tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate?
tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate has a molecular weight of 676.72 g/mol, XLogP of 1.21, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5S)-16-nitro-7,10,13-trioxo-11-(3-oxobutyl)-5-(2-oxopropylcarbamoyl)-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]carbamate is sourced from PubChem (CID 118327055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).