methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate

C49H73N11O8 — CID 90065195

IUPACmethyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate
SMILES[H]/N=C(/c1ccc(C2CC2C(C)OCCCn2cc(CCCNC(=O)OC)c3cnc([C@@H](C)N(C(=O)[C@H]4CNCCO4)C4CC4)cc32)nc1NCCCNO)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C49H73N11O8/c1-30(59(34-9-10-34)47(61)43-27-51-18-22-67-43)41-25-42-39(26-55-41)33(8-5-15-54-49(63)65-4)29-58(42)20-7-21-66-32(3)37-24-38(37)40-14-13-36(46(57-40)53-16-6-17-56-64)45(50)31(2)60(35-11-12-35)48(62)44-28-52-19-23-68-44/h13-14,25-26,29-32,34-35,37-38,43-44,50-52,56,64H,5-12,15-24,27-28H2,1-4H3,(H,53,57)(H,54,63)/b50-45+/t30-,31-,32?,37?,38?,43-,44-/m1/s1
InChIKeyFERGWMKHEKQCJQ-GENCABRQSA-N
MW944.19 g/mol
LogP3.88
Rot. Bonds25

About methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate

methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate (PubChem CID 90065195) has the molecular formula C49H73N11O8 and a molecular weight of 944.19 g/mol. Its IUPAC name is methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate
PubChem CID90065195
Molecular FormulaC49H73N11O8
Molecular Weight944.19 g/mol
Exact Mass943.56
IUPAC Namemethyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate
SMILES[H]/N=C(/c1ccc(C2CC2C(C)OCCCn2cc(CCCNC(=O)OC)c3cnc([C@@H](C)N(C(=O)[C@H]4CNCCO4)C4CC4)cc32)nc1NCCCNO)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C49H73N11O8/c1-30(59(34-9-10-34)47(61)43-27-51-18-22-67-43)41-25-42-39(26-55-41)33(8-5-15-54-49(63)65-4)29-58(42)20-7-21-66-32(3)37-24-38(37)40-14-13-36(46(57-40)53-16-6-17-56-64)45(50)31(2)60(35-11-12-35)48(62)44-28-52-19-23-68-44/h13-14,25-26,29-32,34-35,37-38,43-44,50-52,56,64H,5-12,15-24,27-28H2,1-4H3,(H,53,57)(H,54,63)/b50-45+/t30-,31-,32?,37?,38?,43-,44-/m1/s1
InChIKeyFERGWMKHEKQCJQ-GENCABRQSA-N
XLogP3.88
TPSA229.55 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.19
LogP ≤ 53.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate (CID 90065195) is methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate is [H]/N=C(/c1ccc(C2CC2C(C)OCCCn2cc(CCCNC(=O)OC)c3cnc([C@@H](C)N(C(=O)[C@H]4CNCCO4)C4CC4)cc32)nc1NCCCNO)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1.
What is the InChIKey of methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate?
The InChIKey is FERGWMKHEKQCJQ-GENCABRQSA-N. The full InChI is InChI=1S/C49H73N11O8/c1-30(59(34-9-10-34)47(61)43-27-51-18-22-67-43)41-25-42-39(26-55-41)33(8-5-15-54-49(63)65-4)29-58(42)20-7-21-66-32(3)37-24-38(37)40-14-13-36(46(57-40)53-16-6-17-56-64)45(50)31(2)60(35-11-12-35)48(62)44-28-52-19-23-68-44/h13-14,25-26,29-32,34-35,37-38,43-44,50-52,56,64H,5-12,15-24,27-28H2,1-4H3,(H,53,57)(H,54,63)/b50-45+/t30-,31-,32?,37?,38?,43-,44-/m1/s1.
What are the key properties of methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate?
methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate has a molecular weight of 944.19 g/mol, XLogP of 3.88, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-1-[3-[1-[2-[5-[(2R)-2-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]propanimidoyl]-6-[3-(hydroxyamino)propylamino]-2-pyridinyl]cyclopropyl]ethoxy]propyl]pyrrolo[3,2-c]pyridin-3-yl]propyl]carbamate is sourced from PubChem (CID 90065195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).