N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide

C31H58BN7O8S — CID 11388416

IUPACN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide
SMILESCCS(=O)(=O)NCCCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H58BN7O8S/c1-7-48(44,45)35-17-12-10-8-9-11-15-27(40)36-23(14-13-16-34-29(33)38-39(42)43)28(41)37-26(18-21(2)3)32-46-25-20-22-19-24(30(22,4)5)31(25,6)47-32/h21-26,35H,7-20H2,1-6H3,(H,36,40)(H,37,41)(H3,33,34,38)/t22-,23+,24-,25-,26+,31+/m1/s1
InChIKeyHHKQCMJAIAMCLN-MMXCRCJOSA-N
MW699.72 g/mol
LogP2.43
Rot. Bonds21

About N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide (PubChem CID 11388416) has the molecular formula C31H58BN7O8S and a molecular weight of 699.72 g/mol. Its IUPAC name is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide
PubChem CID11388416
Molecular FormulaC31H58BN7O8S
Molecular Weight699.72 g/mol
Exact Mass699.42
IUPAC NameN-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide
SMILESCCS(=O)(=O)NCCCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H58BN7O8S/c1-7-48(44,45)35-17-12-10-8-9-11-15-27(40)36-23(14-13-16-34-29(33)38-39(42)43)28(41)37-26(18-21(2)3)32-46-25-20-22-19-24(30(22,4)5)31(25,6)47-32/h21-26,35H,7-20H2,1-6H3,(H,36,40)(H,37,41)(H3,33,34,38)/t22-,23+,24-,25-,26+,31+/m1/s1
InChIKeyHHKQCMJAIAMCLN-MMXCRCJOSA-N
XLogP2.43
TPSA216.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.72
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide?
The IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide (CID 11388416) is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide.
What is the SMILES notation for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide?
The canonical SMILES for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide is CCS(=O)(=O)NCCCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide?
The InChIKey is HHKQCMJAIAMCLN-MMXCRCJOSA-N. The full InChI is InChI=1S/C31H58BN7O8S/c1-7-48(44,45)35-17-12-10-8-9-11-15-27(40)36-23(14-13-16-34-29(33)38-39(42)43)28(41)37-26(18-21(2)3)32-46-25-20-22-19-24(30(22,4)5)31(25,6)47-32/h21-26,35H,7-20H2,1-6H3,(H,36,40)(H,37,41)(H3,33,34,38)/t22-,23+,24-,25-,26+,31+/m1/s1.
What are the key properties of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide?
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide has a molecular weight of 699.72 g/mol, XLogP of 2.43, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]-8-(ethylsulfonylamino)octanamide is sourced from PubChem (CID 11388416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).