N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride

C32H41ClN8O8 — CID 170271547

IUPACN-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCO)NC(=O)Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
InChIInChI=1S/C32H41ClN8O8/c1-18-28(43)39-24(29(44)37-11-8-34)16-19-3-5-25(48-13-9-35)21(15-19)22-17-20(4-6-26(22)49-14-10-36)27(30(45)38-18)41(2)31(46)23(7-12-42)40-32(33)47/h3-6,15,17-18,23-24,27,42H,7,9-14,16,35-36H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,40,47)/t18-,23-,24-,27-/m0/s1
InChIKeyQZGGDBSXDAXMDX-QFXLSNSZSA-N
MW701.18 g/mol
LogP-0.59
Rot. Bonds13

About N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride

N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride (PubChem CID 170271547) has the molecular formula C32H41ClN8O8 and a molecular weight of 701.18 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride
PubChem CID170271547
Molecular FormulaC32H41ClN8O8
Molecular Weight701.18 g/mol
Exact Mass700.27
IUPAC NameN-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride
SMILESC[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCO)NC(=O)Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O
InChIInChI=1S/C32H41ClN8O8/c1-18-28(43)39-24(29(44)37-11-8-34)16-19-3-5-25(48-13-9-35)21(15-19)22-17-20(4-6-26(22)49-14-10-36)27(30(45)38-18)41(2)31(46)23(7-12-42)40-32(33)47/h3-6,15,17-18,23-24,27,42H,7,9-14,16,35-36H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,40,47)/t18-,23-,24-,27-/m0/s1
InChIKeyQZGGDBSXDAXMDX-QFXLSNSZSA-N
XLogP-0.59
TPSA251.23 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride?
The IUPAC name of N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride (CID 170271547) is N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride.
What is the SMILES notation for N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride?
The canonical SMILES for N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCO)NC(=O)Cl)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)NCC#N)NC1=O.
What is the InChIKey of N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride?
The InChIKey is QZGGDBSXDAXMDX-QFXLSNSZSA-N. The full InChI is InChI=1S/C32H41ClN8O8/c1-18-28(43)39-24(29(44)37-11-8-34)16-19-3-5-25(48-13-9-35)21(15-19)22-17-20(4-6-26(22)49-14-10-36)27(30(45)38-18)41(2)31(46)23(7-12-42)40-32(33)47/h3-6,15,17-18,23-24,27,42H,7,9-14,16,35-36H2,1-2H3,(H,37,44)(H,38,45)(H,39,43)(H,40,47)/t18-,23-,24-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride?
N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride has a molecular weight of 701.18 g/mol, XLogP of -0.59, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(7S,10S,13S)-3,18-bis(2-aminoethoxy)-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-hydroxy-1-oxobutan-2-yl]carbamoyl chloride is sourced from PubChem (CID 170271547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).