methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate

C37H58N6O10 — CID 70639613

IUPACmethyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)OCCCON(O)O
InChIInChI=1S/C37H58N6O10/c1-8-9-17-28(34(46)52-19-13-20-53-43(49)50)38-32(44)29(21-26-23-41(36(48)51-7)31-18-11-10-16-27(26)31)39-33(45)30(22-37(4,5)6)40-35(47)42-24(2)14-12-15-25(42)3/h10-11,16,18,23-25,28-30,49-50H,8-9,12-15,17,19-22H2,1-7H3,(H,38,44)(H,39,45)(H,40,47)
InChIKeyYLXMYJPXVUDELV-UHFFFAOYSA-N
MW746.90 g/mol
LogP4.68
Rot. Bonds17

About methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate

methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 70639613) has the molecular formula C37H58N6O10 and a molecular weight of 746.90 g/mol. Its IUPAC name is methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID70639613
Molecular FormulaC37H58N6O10
Molecular Weight746.90 g/mol
Exact Mass746.42
IUPAC Namemethyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)OCCCON(O)O
InChIInChI=1S/C37H58N6O10/c1-8-9-17-28(34(46)52-19-13-20-53-43(49)50)38-32(44)29(21-26-23-41(36(48)51-7)31-18-11-10-16-27(26)31)39-33(45)30(22-37(4,5)6)40-35(47)42-24(2)14-12-15-25(42)3/h10-11,16,18,23-25,28-30,49-50H,8-9,12-15,17,19-22H2,1-7H3,(H,38,44)(H,39,45)(H,40,47)
InChIKeyYLXMYJPXVUDELV-UHFFFAOYSA-N
XLogP4.68
TPSA201.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 70639613) is methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate is CCCCC(NC(=O)C(Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1C(C)CCCC1C)C(=O)OCCCON(O)O.
What is the InChIKey of methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is YLXMYJPXVUDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O10/c1-8-9-17-28(34(46)52-19-13-20-53-43(49)50)38-32(44)29(21-26-23-41(36(48)51-7)31-18-11-10-16-27(26)31)39-33(45)30(22-37(4,5)6)40-35(47)42-24(2)14-12-15-25(42)3/h10-11,16,18,23-25,28-30,49-50H,8-9,12-15,17,19-22H2,1-7H3,(H,38,44)(H,39,45)(H,40,47).
What are the key properties of methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate?
methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 746.90 g/mol, XLogP of 4.68, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 70639613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).