(2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide

C31H49BN6O6 — CID 123577505

IUPAC(2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide
SMILESCC[C@@H](C(=O)N[C@@H](CCCNC1NN1[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)c1ccccc1
InChIInChI=1S/C31H49BN6O6/c1-7-22(20-12-9-8-10-13-20)27(39)34-23(14-11-15-33-29-36-37(29)38(41)42)28(40)35-26(16-19(2)3)32-43-25-18-21-17-24(30(21,4)5)31(25,6)44-32/h8-10,12-13,19,21-26,29,33,36H,7,11,14-18H2,1-6H3,(H,34,39)(H,35,40)/t21-,22+,23-,24-,25+,26-,29?,31-,37?/m0/s1
InChIKeyZIDWODLWIICLFY-BIFFEUFMSA-N
MW612.58 g/mol
LogP3.13
Rot. Bonds15

About (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide

(2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide (PubChem CID 123577505) has the molecular formula C31H49BN6O6 and a molecular weight of 612.58 g/mol. Its IUPAC name is (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide
PubChem CID123577505
Molecular FormulaC31H49BN6O6
Molecular Weight612.58 g/mol
Exact Mass612.38
IUPAC Name(2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide
SMILESCC[C@@H](C(=O)N[C@@H](CCCNC1NN1[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)c1ccccc1
InChIInChI=1S/C31H49BN6O6/c1-7-22(20-12-9-8-10-13-20)27(39)34-23(14-11-15-33-29-36-37(29)38(41)42)28(40)35-26(16-19(2)3)32-43-25-18-21-17-24(30(21,4)5)31(25,6)44-32/h8-10,12-13,19,21-26,29,33,36H,7,11,14-18H2,1-6H3,(H,34,39)(H,35,40)/t21-,22+,23-,24-,25+,26-,29?,31-,37?/m0/s1
InChIKeyZIDWODLWIICLFY-BIFFEUFMSA-N
XLogP3.13
TPSA156.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.58
LogP ≤ 53.13
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide (CID 123577505) is (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide is CC[C@@H](C(=O)N[C@@H](CCCNC1NN1[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)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide?
The InChIKey is ZIDWODLWIICLFY-BIFFEUFMSA-N. The full InChI is InChI=1S/C31H49BN6O6/c1-7-22(20-12-9-8-10-13-20)27(39)34-23(14-11-15-33-29-36-37(29)38(41)42)28(40)35-26(16-19(2)3)32-43-25-18-21-17-24(30(21,4)5)31(25,6)44-32/h8-10,12-13,19,21-26,29,33,36H,7,11,14-18H2,1-6H3,(H,34,39)(H,35,40)/t21-,22+,23-,24-,25+,26-,29?,31-,37?/m0/s1.
What are the key properties of (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide?
(2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide has a molecular weight of 612.58 g/mol, XLogP of 3.13, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[(1-nitrodiaziridin-3-yl)amino]-2-[[(2R)-2-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 123577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).