[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate

C42H48N6O8 — CID 175829757

IUPAC[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNOC(=O)CC(C)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNOC(=O)C[C@H](C)O)cn2)c1C
InChIInChI=1S/C42H48N6O8/c1-23(49)15-39(51)55-45-21-29-19-43-37(17-33(29)27-11-12-27)41(53)47-35-9-5-7-31(25(35)3)32-8-6-10-36(26(32)4)48-42(54)38-18-34(28-13-14-28)30(20-44-38)22-46-56-40(52)16-24(2)50/h5-10,17-20,23-24,27-28,45-46,49-50H,11-16,21-22H2,1-4H3,(H,47,53)(H,48,54)/t23-,24?/m0/s1
InChIKeySJUNFPBOKOFBGV-UXMRNZNESA-N
MW764.88 g/mol
LogP5.66
Rot. Bonds17

About [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate

[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate (PubChem CID 175829757) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate.

Molecular Properties

Compound Name[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate
PubChem CID175829757
Molecular FormulaC42H48N6O8
Molecular Weight764.88 g/mol
Exact Mass764.35
IUPAC Name[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNOC(=O)CC(C)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNOC(=O)C[C@H](C)O)cn2)c1C
InChIInChI=1S/C42H48N6O8/c1-23(49)15-39(51)55-45-21-29-19-43-37(17-33(29)27-11-12-27)41(53)47-35-9-5-7-31(25(35)3)32-8-6-10-36(26(32)4)48-42(54)38-18-34(28-13-14-28)30(20-44-38)22-46-56-40(52)16-24(2)50/h5-10,17-20,23-24,27-28,45-46,49-50H,11-16,21-22H2,1-4H3,(H,47,53)(H,48,54)/t23-,24?/m0/s1
InChIKeySJUNFPBOKOFBGV-UXMRNZNESA-N
XLogP5.66
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate?
The IUPAC name of [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate (CID 175829757) is [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate.
What is the SMILES notation for [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate?
The canonical SMILES for [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate is Cc1c(NC(=O)c2cc(C3CC3)c(CNOC(=O)CC(C)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNOC(=O)C[C@H](C)O)cn2)c1C.
What is the InChIKey of [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate?
The InChIKey is SJUNFPBOKOFBGV-UXMRNZNESA-N. The full InChI is InChI=1S/C42H48N6O8/c1-23(49)15-39(51)55-45-21-29-19-43-37(17-33(29)27-11-12-27)41(53)47-35-9-5-7-31(25(35)3)32-8-6-10-36(26(32)4)48-42(54)38-18-34(28-13-14-28)30(20-44-38)22-46-56-40(52)16-24(2)50/h5-10,17-20,23-24,27-28,45-46,49-50H,11-16,21-22H2,1-4H3,(H,47,53)(H,48,54)/t23-,24?/m0/s1.
What are the key properties of [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate?
[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate has a molecular weight of 764.88 g/mol, XLogP of 5.66, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(3S)-3-hydroxybutanoyl]oxyamino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino] 3-hydroxybutanoate is sourced from PubChem (CID 175829757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).