(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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

C25H44BN7O7 — CID 11249993

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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
SMILESCC(=O)NCC(=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/C25H44BN7O7/c1-14(2)10-20(26-39-19-12-16-11-18(24(16,4)5)25(19,6)40-26)31-22(36)17(30-21(35)13-29-15(3)34)8-7-9-28-23(27)32-33(37)38/h14,16-20H,7-13H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H3,27,28,32)/t16-,17+,18-,19-,20+,25+/m1/s1
InChIKeyGNSGDBVJIRRYCW-JRDGIWCQSA-N
MW565.48 g/mol
LogP0.28
Rot. Bonds13

About (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 11249993) has the molecular formula C25H44BN7O7 and a molecular weight of 565.48 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 CID11249993
Molecular FormulaC25H44BN7O7
Molecular Weight565.48 g/mol
Exact Mass565.34
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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
SMILESCC(=O)NCC(=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/C25H44BN7O7/c1-14(2)10-20(26-39-19-12-16-11-18(24(16,4)5)25(19,6)40-26)31-22(36)17(30-21(35)13-29-15(3)34)8-7-9-28-23(27)32-33(37)38/h14,16-20H,7-13H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H3,27,28,32)/t16-,17+,18-,19-,20+,25+/m1/s1
InChIKeyGNSGDBVJIRRYCW-JRDGIWCQSA-N
XLogP0.28
TPSA199.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 50.28
H-Bond Donors ≤ 55
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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 11249993) is (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 CC(=O)NCC(=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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 GNSGDBVJIRRYCW-JRDGIWCQSA-N. The full InChI is InChI=1S/C25H44BN7O7/c1-14(2)10-20(26-39-19-12-16-11-18(24(16,4)5)25(19,6)40-26)31-22(36)17(30-21(35)13-29-15(3)34)8-7-9-28-23(27)32-33(37)38/h14,16-20H,7-13H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H3,27,28,32)/t16-,17+,18-,19-,20+,25+/m1/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 565.48 g/mol, XLogP of 0.28, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-5-[[amino(nitramido)methylidene]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 11249993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).