tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate

C38H49N9O11 — CID 170275536

IUPACtert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate
SMILESCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(N)=O)c(c2)-c2cc1ccc2OCC(N)=O
InChIInChI=1S/C38H49N9O11/c1-20-33(51)46-27(34(52)42-14-12-39)16-22-7-9-28(56-18-30(40)49)24(15-22)25-17-23(8-10-29(25)57-19-31(41)50)32(35(53)44-20)47(6)36(54)26(45-21(2)48)11-13-43-37(55)58-38(3,4)5/h7-10,15,17,20,26-27,32H,11,13-14,16,18-19H2,1-6H3,(H2,40,49)(H2,41,50)(H,42,52)(H,43,55)(H,44,53)(H,45,48)(H,46,51)/t20-,26-,27-,32-/m0/s1
InChIKeyKANAVJJSKZJXTL-UQWYVAQGSA-N
MW807.86 g/mol
LogP-0.81
Rot. Bonds14

About tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate

tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate (PubChem CID 170275536) has the molecular formula C38H49N9O11 and a molecular weight of 807.86 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate
PubChem CID170275536
Molecular FormulaC38H49N9O11
Molecular Weight807.86 g/mol
Exact Mass807.36
IUPAC Nametert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate
SMILESCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(N)=O)c(c2)-c2cc1ccc2OCC(N)=O
InChIInChI=1S/C38H49N9O11/c1-20-33(51)46-27(34(52)42-14-12-39)16-22-7-9-28(56-18-30(40)49)24(15-22)25-17-23(8-10-29(25)57-19-31(41)50)32(35(53)44-20)47(6)36(54)26(45-21(2)48)11-13-43-37(55)58-38(3,4)5/h7-10,15,17,20,26-27,32H,11,13-14,16,18-19H2,1-6H3,(H2,40,49)(H2,41,50)(H,42,52)(H,43,55)(H,44,53)(H,45,48)(H,46,51)/t20-,26-,27-,32-/m0/s1
InChIKeyKANAVJJSKZJXTL-UQWYVAQGSA-N
XLogP-0.81
TPSA303.47 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.86
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate (CID 170275536) is tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate is CC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(N)=O)c(c2)-c2cc1ccc2OCC(N)=O.
What is the InChIKey of tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate?
The InChIKey is KANAVJJSKZJXTL-UQWYVAQGSA-N. The full InChI is InChI=1S/C38H49N9O11/c1-20-33(51)46-27(34(52)42-14-12-39)16-22-7-9-28(56-18-30(40)49)24(15-22)25-17-23(8-10-29(25)57-19-31(41)50)32(35(53)44-20)47(6)36(54)26(45-21(2)48)11-13-43-37(55)58-38(3,4)5/h7-10,15,17,20,26-27,32H,11,13-14,16,18-19H2,1-6H3,(H2,40,49)(H2,41,50)(H,42,52)(H,43,55)(H,44,53)(H,45,48)(H,46,51)/t20-,26-,27-,32-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate has a molecular weight of 807.86 g/mol, XLogP of -0.81, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 170275536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).