4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide

C40H48N6O6 — CID 139375258

IUPAC4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNC(CO)CO)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC(CO)CO)cn2)c1C
InChIInChI=1S/C40H48N6O6/c1-23-31(5-3-7-35(23)45-39(51)37-13-33(25-9-10-25)27(17-43-37)15-41-29(19-47)20-48)32-6-4-8-36(24(32)2)46-40(52)38-14-34(26-11-12-26)28(18-44-38)16-42-30(21-49)22-50/h3-8,13-14,17-18,25-26,29-30,41-42,47-50H,9-12,15-16,19-22H2,1-2H3,(H,45,51)(H,46,52)
InChIKeyWDOBGACVRTVAMB-UHFFFAOYSA-N
MW708.86 g/mol
LogP3.91
Rot. Bonds17

About 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide

4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide (PubChem CID 139375258) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide
PubChem CID139375258
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Name4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNC(CO)CO)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC(CO)CO)cn2)c1C
InChIInChI=1S/C40H48N6O6/c1-23-31(5-3-7-35(23)45-39(51)37-13-33(25-9-10-25)27(17-43-37)15-41-29(19-47)20-48)32-6-4-8-36(24(32)2)46-40(52)38-14-34(26-11-12-26)28(18-44-38)16-42-30(21-49)22-50/h3-8,13-14,17-18,25-26,29-30,41-42,47-50H,9-12,15-16,19-22H2,1-2H3,(H,45,51)(H,46,52)
InChIKeyWDOBGACVRTVAMB-UHFFFAOYSA-N
XLogP3.91
TPSA188.96 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 53.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide (CID 139375258) is 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2cc(C3CC3)c(CNC(CO)CO)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC(CO)CO)cn2)c1C.
What is the InChIKey of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide?
The InChIKey is WDOBGACVRTVAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O6/c1-23-31(5-3-7-35(23)45-39(51)37-13-33(25-9-10-25)27(17-43-37)15-41-29(19-47)20-48)32-6-4-8-36(24(32)2)46-40(52)38-14-34(26-11-12-26)28(18-44-38)16-42-30(21-49)22-50/h3-8,13-14,17-18,25-26,29-30,41-42,47-50H,9-12,15-16,19-22H2,1-2H3,(H,45,51)(H,46,52).
What are the key properties of 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide?
4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide has a molecular weight of 708.86 g/mol, XLogP of 3.91, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 139375258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).