(2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide

C31H47BN6O6 — CID 66993338

IUPAC(2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide
SMILESC/C(=C\c1ccccc1)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
InChIInChI=1S/C31H47BN6O6/c1-19(2)15-26(32-43-25-18-22-17-24(30(22,4)5)31(25,6)44-32)35-28(40)23(13-10-14-33-29-36-37(29)38(41)42)34-27(39)20(3)16-21-11-8-7-9-12-21/h7-9,11-12,16,19,22-26,29,33,36H,10,13-15,17-18H2,1-6H3,(H,34,39)(H,35,40)/b20-16+/t22-,23-,24-,25+,26-,29?,31-,37?/m0/s1
InChIKeyBCBCKGQBHHNGGT-KPHMORELSA-N
MW610.57 g/mol
LogP3.04
Rot. Bonds14

About (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide

(2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide (PubChem CID 66993338) has the molecular formula C31H47BN6O6 and a molecular weight of 610.57 g/mol. Its IUPAC name is (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide
PubChem CID66993338
Molecular FormulaC31H47BN6O6
Molecular Weight610.57 g/mol
Exact Mass610.37
IUPAC Name(2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide
SMILESC/C(=C\c1ccccc1)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
InChIInChI=1S/C31H47BN6O6/c1-19(2)15-26(32-43-25-18-22-17-24(30(22,4)5)31(25,6)44-32)35-28(40)23(13-10-14-33-29-36-37(29)38(41)42)34-27(39)20(3)16-21-11-8-7-9-12-21/h7-9,11-12,16,19,22-26,29,33,36H,10,13-15,17-18H2,1-6H3,(H,34,39)(H,35,40)/b20-16+/t22-,23-,24-,25+,26-,29?,31-,37?/m0/s1
InChIKeyBCBCKGQBHHNGGT-KPHMORELSA-N
XLogP3.04
TPSA156.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 53.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide?
The IUPAC name of (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide (CID 66993338) is (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide.
What is the SMILES notation for (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide?
The canonical SMILES for (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide is C/C(=C\c1ccccc1)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.
What is the InChIKey of (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide?
The InChIKey is BCBCKGQBHHNGGT-KPHMORELSA-N. The full InChI is InChI=1S/C31H47BN6O6/c1-19(2)15-26(32-43-25-18-22-17-24(30(22,4)5)31(25,6)44-32)35-28(40)23(13-10-14-33-29-36-37(29)38(41)42)34-27(39)20(3)16-21-11-8-7-9-12-21/h7-9,11-12,16,19,22-26,29,33,36H,10,13-15,17-18H2,1-6H3,(H,34,39)(H,35,40)/b20-16+/t22-,23-,24-,25+,26-,29?,31-,37?/m0/s1.
What are the key properties of (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide?
(2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide has a molecular weight of 610.57 g/mol, XLogP of 3.04, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]-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]pentanamide is sourced from PubChem (CID 66993338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).