(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide

C27H49BN6O7 — CID 11215351

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide
SMILESCCCCOCC(=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/C27H49BN6O7/c1-7-8-12-39-16-23(35)31-19(10-9-11-30-25(29)33-34(37)38)24(36)32-22(13-17(2)3)28-40-21-15-18-14-20(26(18,4)5)27(21,6)41-28/h17-22H,7-16H2,1-6H3,(H,31,35)(H,32,36)(H3,29,30,33)/t18-,19+,20-,21-,22+,27+/m1/s1
InChIKeyGGVLLQUDVGLHGD-RUMPEKIWSA-N
MW580.54 g/mol
LogP1.96
Rot. Bonds16

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide (PubChem CID 11215351) has the molecular formula C27H49BN6O7 and a molecular weight of 580.54 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide.

Molecular Properties

Compound Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide
PubChem CID11215351
Molecular FormulaC27H49BN6O7
Molecular Weight580.54 g/mol
Exact Mass580.38
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide
SMILESCCCCOCC(=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/C27H49BN6O7/c1-7-8-12-39-16-23(35)31-19(10-9-11-30-25(29)33-34(37)38)24(36)32-22(13-17(2)3)28-40-21-15-18-14-20(26(18,4)5)27(21,6)41-28/h17-22H,7-16H2,1-6H3,(H,31,35)(H,32,36)(H3,29,30,33)/t18-,19+,20-,21-,22+,27+/m1/s1
InChIKeyGGVLLQUDVGLHGD-RUMPEKIWSA-N
XLogP1.96
TPSA179.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide?
The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide (CID 11215351) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide.
What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide?
The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide is CCCCOCC(=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 (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide?
The InChIKey is GGVLLQUDVGLHGD-RUMPEKIWSA-N. The full InChI is InChI=1S/C27H49BN6O7/c1-7-8-12-39-16-23(35)31-19(10-9-11-30-25(29)33-34(37)38)24(36)32-22(13-17(2)3)28-40-21-15-18-14-20(26(18,4)5)27(21,6)41-28/h17-22H,7-16H2,1-6H3,(H,31,35)(H,32,36)(H3,29,30,33)/t18-,19+,20-,21-,22+,27+/m1/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide?
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide has a molecular weight of 580.54 g/mol, XLogP of 1.96, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-butoxyacetyl)amino]-N-[(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]pentanamide is sourced from PubChem (CID 11215351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).