N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide

C41H53N7O14 — CID 147531274

IUPACN-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide
SMILESNC[C@@]12C[C@@]3(CNC(=O)c4c(O)c(=O)ccn4CC(O)CO)C[C@@](CNC(=O)c4c(O)c(=O)ccn4CC(O)CO)(C1)C1c4c(n(CC(O)CO)ccc4=O)C(=O)NC[C@@]1(C3)C2
InChIInChI=1S/C41H53N7O14/c42-18-38-13-39(19-43-36(61)30-32(58)26(56)2-5-47(30)8-23(53)11-50)16-40(14-38)20-44-35(60)29-28(25(55)1-4-46(29)7-22(52)10-49)34(40)41(15-38,17-39)21-45-37(62)31-33(59)27(57)3-6-48(31)9-24(54)12-51/h1-6,22-24,34,49-54,58-59H,7-21,42H2,(H,43,61)(H,44,60)(H,45,62)/t22?,23?,24?,34?,38-,39+,40+,41-/m1/s1
InChIKeyFNBWYVZTDQEBBH-UJPMARJLSA-N
MW867.91 g/mol
LogP-3.77
Rot. Bonds16

About N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide

N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide (PubChem CID 147531274) has the molecular formula C41H53N7O14 and a molecular weight of 867.91 g/mol. Its IUPAC name is N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide
PubChem CID147531274
Molecular FormulaC41H53N7O14
Molecular Weight867.91 g/mol
Exact Mass867.37
IUPAC NameN-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide
SMILESNC[C@@]12C[C@@]3(CNC(=O)c4c(O)c(=O)ccn4CC(O)CO)C[C@@](CNC(=O)c4c(O)c(=O)ccn4CC(O)CO)(C1)C1c4c(n(CC(O)CO)ccc4=O)C(=O)NC[C@@]1(C3)C2
InChIInChI=1S/C41H53N7O14/c42-18-38-13-39(19-43-36(61)30-32(58)26(56)2-5-47(30)8-23(53)11-50)16-40(14-38)20-44-35(60)29-28(25(55)1-4-46(29)7-22(52)10-49)34(40)41(15-38,17-39)21-45-37(62)31-33(59)27(57)3-6-48(31)9-24(54)12-51/h1-6,22-24,34,49-54,58-59H,7-21,42H2,(H,43,61)(H,44,60)(H,45,62)/t22?,23?,24?,34?,38-,39+,40+,41-/m1/s1
InChIKeyFNBWYVZTDQEBBH-UJPMARJLSA-N
XLogP-3.77
TPSA341.16 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.91
LogP ≤ 5-3.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide?
The IUPAC name of N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide (CID 147531274) is N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide.
What is the SMILES notation for N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide?
The canonical SMILES for N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide is NC[C@@]12C[C@@]3(CNC(=O)c4c(O)c(=O)ccn4CC(O)CO)C[C@@](CNC(=O)c4c(O)c(=O)ccn4CC(O)CO)(C1)C1c4c(n(CC(O)CO)ccc4=O)C(=O)NC[C@@]1(C3)C2.
What is the InChIKey of N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide?
The InChIKey is FNBWYVZTDQEBBH-UJPMARJLSA-N. The full InChI is InChI=1S/C41H53N7O14/c42-18-38-13-39(19-43-36(61)30-32(58)26(56)2-5-47(30)8-23(53)11-50)16-40(14-38)20-44-35(60)29-28(25(55)1-4-46(29)7-22(52)10-49)34(40)41(15-38,17-39)21-45-37(62)31-33(59)27(57)3-6-48(31)9-24(54)12-51/h1-6,22-24,34,49-54,58-59H,7-21,42H2,(H,43,61)(H,44,60)(H,45,62)/t22?,23?,24?,34?,38-,39+,40+,41-/m1/s1.
What are the key properties of N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide?
N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide has a molecular weight of 867.91 g/mol, XLogP of -3.77, 16 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,12S,14S,16R)-16-(aminomethyl)-6-(2,3-dihydroxypropyl)-12-[[[1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carbonyl]amino]methyl]-4,9-dioxo-3,6-diazapentacyclo[12.3.1.112,16.01,11.05,10]nonadeca-5(10),7-dien-14-yl]methyl]-1-(2,3-dihydroxypropyl)-3-hydroxy-4-oxopyridine-2-carboxamide is sourced from PubChem (CID 147531274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).