(2S)-2-acetamido-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

C23H41BN6O6 — CID 11375618

IUPAC(2S)-2-acetamido-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)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/C23H41BN6O6/c1-13(2)10-19(24-35-18-12-15-11-17(22(15,4)5)23(18,6)36-24)28-20(32)16(27-14(3)31)8-7-9-26-21(25)29-30(33)34/h13,15-19H,7-12H2,1-6H3,(H,27,31)(H,28,32)(H3,25,26,29)/t15-,16+,17-,18-,19+,23+/m1/s1
InChIKeyJVLMQPCVPXNBPG-DWELEQRGSA-N
MW508.43 g/mol
LogP1.17
Rot. Bonds11

About (2S)-2-acetamido-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-acetamido-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 11375618) has the molecular formula C23H41BN6O6 and a molecular weight of 508.43 g/mol. Its IUPAC name is (2S)-2-acetamido-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-acetamido-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 CID11375618
Molecular FormulaC23H41BN6O6
Molecular Weight508.43 g/mol
Exact Mass508.32
IUPAC Name(2S)-2-acetamido-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)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/C23H41BN6O6/c1-13(2)10-19(24-35-18-12-15-11-17(22(15,4)5)23(18,6)36-24)28-20(32)16(27-14(3)31)8-7-9-26-21(25)29-30(33)34/h13,15-19H,7-12H2,1-6H3,(H,27,31)(H,28,32)(H3,25,26,29)/t15-,16+,17-,18-,19+,23+/m1/s1
InChIKeyJVLMQPCVPXNBPG-DWELEQRGSA-N
XLogP1.17
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 51.17
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'}

Analyze (2S)-2-acetamido-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-acetamido-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-acetamido-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 11375618) is (2S)-2-acetamido-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-acetamido-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-acetamido-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)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-acetamido-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 JVLMQPCVPXNBPG-DWELEQRGSA-N. The full InChI is InChI=1S/C23H41BN6O6/c1-13(2)10-19(24-35-18-12-15-11-17(22(15,4)5)23(18,6)36-24)28-20(32)16(27-14(3)31)8-7-9-26-21(25)29-30(33)34/h13,15-19H,7-12H2,1-6H3,(H,27,31)(H,28,32)(H3,25,26,29)/t15-,16+,17-,18-,19+,23+/m1/s1.
What are the key properties of (2S)-2-acetamido-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-acetamido-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 508.43 g/mol, XLogP of 1.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-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 11375618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).