N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 157268570) has the molecular formula C62H65Cl2N5O19S and a molecular weight of 1287.19 g/mol. Its IUPAC name is N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name	N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID	157268570
Molecular Formula	C62H65Cl2N5O19S
Molecular Weight	1287.19 g/mol
Exact Mass	1285.34
IUPAC Name	N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
SMILES	CNC(CC(C)C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=S)CC3C(=O)CC(C(=O)NCc4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O
InChI	InChI=1S/C62H65Cl2N5O19S/c1-24(2)10-39(66-3)60(82)69-51-41(73)15-29(18-48(65)74)58(80)68-50-28-16-44(57(88-61-56(79)55(78)54(77)46(23-70)87-61)45(17-28)86-43-9-6-27(53(51)76)14-38(43)64)85-42-8-5-26(13-37(42)63)52(75)34-20-40(72)32(21-47(50)89)25-4-7-35-33(12-25)49-30(22-67-59(34)81)11-31(71)19-36(49)62(35,83)84/h4-9,11-14,16-17,19,24,29,32,34,39,46,50-56,61,66,70-71,75-79,83-84H,10,15,18,20-23H2,1-3H3,(H2,65,74)(H,67,81)(H,68,80)(H,69,82)
InChIKey	HYOPIRLVFSOLHD-UHFFFAOYSA-N
XLogP	3.20
TPSA	395.55 Å²
H-Bond Donors	14
H-Bond Acceptors	21
Rotatable Bonds	10
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.19
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The IUPAC name of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (CID 157268570) is N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The canonical SMILES for N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is CNC(CC(C)C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=S)CC3C(=O)CC(C(=O)NCc4cc(O)cc5c4-c4cc3ccc4C5(O)O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The InChIKey is HYOPIRLVFSOLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65Cl2N5O19S/c1-24(2)10-39(66-3)60(82)69-51-41(73)15-29(18-48(65)74)58(80)68-50-28-16-44(57(88-61-56(79)55(78)54(77)46(23-70)87-61)45(17-28)86-43-9-6-27(53(51)76)14-38(43)64)85-42-8-5-26(13-37(42)63)52(75)34-20-40(72)32(21-47(50)89)25-4-7-35-33(12-25)49-30(22-67-59(34)81)11-31(71)19-36(49)62(35,83)84/h4-9,11-14,16-17,19,24,29,32,34,39,46,50-56,61,66,70-71,75-79,83-84H,10,15,18,20-23H2,1-3H3,(H2,65,74)(H,67,81)(H,68,80)(H,69,82).

What are the key properties of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

Where does this data come from?

All data for N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,37,45,45-pentahydroxy-20,23,42,44-tetraoxo-26-sulfanylidene-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 157268570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).