(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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

C28H50BN7O9 — CID 11296653

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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
SMILESCOCCOCC(=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/C28H50BN7O9/c1-17(2)12-22(29-44-21-14-18-13-20(27(18,3)4)28(21,5)45-29)34-25(39)19(8-7-9-31-26(30)35-36(40)41)33-23(37)15-32-24(38)16-43-11-10-42-6/h17-22H,7-16H2,1-6H3,(H,32,38)(H,33,37)(H,34,39)(H3,30,31,35)/t18-,19+,20-,21-,22+,28+/m1/s1
InChIKeyULDINORKCPDQPJ-ZYNJVKMNSA-N
MW639.56 g/mol
LogP-0.08
Rot. Bonds18

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 11296653) has the molecular formula C28H50BN7O9 and a molecular weight of 639.56 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 CID11296653
Molecular FormulaC28H50BN7O9
Molecular Weight639.56 g/mol
Exact Mass639.38
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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
SMILESCOCCOCC(=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/C28H50BN7O9/c1-17(2)12-22(29-44-21-14-18-13-20(27(18,3)4)28(21,5)45-29)34-25(39)19(8-7-9-31-26(30)35-36(40)41)33-23(37)15-32-24(38)16-43-11-10-42-6/h17-22H,7-16H2,1-6H3,(H,32,38)(H,33,37)(H,34,39)(H3,30,31,35)/t18-,19+,20-,21-,22+,28+/m1/s1
InChIKeyULDINORKCPDQPJ-ZYNJVKMNSA-N
XLogP-0.08
TPSA217.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.56
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 11296653) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 COCCOCC(=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)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 ULDINORKCPDQPJ-ZYNJVKMNSA-N. The full InChI is InChI=1S/C28H50BN7O9/c1-17(2)12-22(29-44-21-14-18-13-20(27(18,3)4)28(21,5)45-29)34-25(39)19(8-7-9-31-26(30)35-36(40)41)33-23(37)15-32-24(38)16-43-11-10-42-6/h17-22H,7-16H2,1-6H3,(H,32,38)(H,33,37)(H,34,39)(H3,30,31,35)/t18-,19+,20-,21-,22+,28+/m1/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 639.56 g/mol, XLogP of -0.08, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[2-[[2-(2-methoxyethoxy)acetyl]amino]acetyl]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 11296653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).