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]-4-tert-butylcyclohexane-1-carboxamide

C32H57BN6O6 — CID 11250658

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]-4-tert-butylcyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCC(C(C)(C)C)CC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C32H57BN6O6/c1-19(2)16-26(33-44-25-18-22-17-24(31(22,6)7)32(25,8)45-33)37-28(41)23(10-9-15-35-29(34)38-39(42)43)36-27(40)20-11-13-21(14-12-20)30(3,4)5/h19-26H,9-18H2,1-8H3,(H,36,40)(H,37,41)(H3,34,35,38)/t20?,21?,22-,23+,24-,25-,26+,32+/m1/s1
InChIKeyBBDXKYPRMUAWHQ-CESYSPPXSA-N
MW632.66 g/mol
LogP4.00
Rot. Bonds12

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]-4-tert-butylcyclohexane-1-carboxamide

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]-4-tert-butylcyclohexane-1-carboxamide (PubChem CID 11250658) has the molecular formula C32H57BN6O6 and a molecular weight of 632.66 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]-4-tert-butylcyclohexane-1-carboxamide.

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]-4-tert-butylcyclohexane-1-carboxamide
PubChem CID11250658
Molecular FormulaC32H57BN6O6
Molecular Weight632.66 g/mol
Exact Mass632.44
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]-4-tert-butylcyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCC(C(C)(C)C)CC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C32H57BN6O6/c1-19(2)16-26(33-44-25-18-22-17-24(31(22,6)7)32(25,8)45-33)37-28(41)23(10-9-15-35-29(34)38-39(42)43)36-27(40)20-11-13-21(14-12-20)30(3,4)5/h19-26H,9-18H2,1-8H3,(H,36,40)(H,37,41)(H3,34,35,38)/t20?,21?,22-,23+,24-,25-,26+,32+/m1/s1
InChIKeyBBDXKYPRMUAWHQ-CESYSPPXSA-N
XLogP4.00
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.66
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-4-tert-butylcyclohexane-1-carboxamide?
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]-4-tert-butylcyclohexane-1-carboxamide (CID 11250658) 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]-4-tert-butylcyclohexane-1-carboxamide.
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]-4-tert-butylcyclohexane-1-carboxamide?
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]-4-tert-butylcyclohexane-1-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCC(C(C)(C)C)CC1)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]-4-tert-butylcyclohexane-1-carboxamide?
The InChIKey is BBDXKYPRMUAWHQ-CESYSPPXSA-N. The full InChI is InChI=1S/C32H57BN6O6/c1-19(2)16-26(33-44-25-18-22-17-24(31(22,6)7)32(25,8)45-33)37-28(41)23(10-9-15-35-29(34)38-39(42)43)36-27(40)20-11-13-21(14-12-20)30(3,4)5/h19-26H,9-18H2,1-8H3,(H,36,40)(H,37,41)(H3,34,35,38)/t20?,21?,22-,23+,24-,25-,26+,32+/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]-4-tert-butylcyclohexane-1-carboxamide?
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]-4-tert-butylcyclohexane-1-carboxamide has a molecular weight of 632.66 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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]-4-tert-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 11250658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).