(2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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

C31H56BN7O6 — CID 11273652

IUPAC(2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCC1CCN(C)CC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H56BN7O6/c1-20(2)17-26(32-44-25-19-22-18-24(30(22,3)4)31(25,5)45-32)36-28(41)23(10-8-14-34-29(33)37-39(42)43)35-27(40)11-7-9-21-12-15-38(6)16-13-21/h20-26H,7-19H2,1-6H3,(H,35,40)(H,36,41)(H3,33,34,37)/t22-,23+,24-,25-,26+,31+/m1/s1
InChIKeyMRDJUIPLHURMSW-MMXCRCJOSA-N
MW633.64 g/mol
LogP2.66
Rot. Bonds15

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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 11273652) has the molecular formula C31H56BN7O6 and a molecular weight of 633.64 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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 CID11273652
Molecular FormulaC31H56BN7O6
Molecular Weight633.64 g/mol
Exact Mass633.44
IUPAC Name(2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCC1CCN(C)CC1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C31H56BN7O6/c1-20(2)17-26(32-44-25-19-22-18-24(30(22,3)4)31(25,5)45-32)36-28(41)23(10-8-14-34-29(33)37-39(42)43)35-27(40)11-7-9-21-12-15-38(6)16-13-21/h20-26H,7-19H2,1-6H3,(H,35,40)(H,36,41)(H3,33,34,37)/t22-,23+,24-,25-,26+,31+/m1/s1
InChIKeyMRDJUIPLHURMSW-MMXCRCJOSA-N
XLogP2.66
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.64
LogP ≤ 52.66
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': '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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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 11273652) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCC1CCN(C)CC1)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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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 MRDJUIPLHURMSW-MMXCRCJOSA-N. The full InChI is InChI=1S/C31H56BN7O6/c1-20(2)17-26(32-44-25-19-22-18-24(30(22,3)4)31(25,5)45-32)36-28(41)23(10-8-14-34-29(33)37-39(42)43)35-27(40)11-7-9-21-12-15-38(6)16-13-21/h20-26H,7-19H2,1-6H3,(H,35,40)(H,36,41)(H3,33,34,37)/t22-,23+,24-,25-,26+,31+/m1/s1.
What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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-[4-(1-methylpiperidin-4-yl)butanoylamino]-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 633.64 g/mol, XLogP of 2.66, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[4-(1-methylpiperidin-4-yl)butanoylamino]-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 11273652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).