(2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide

C60H96N10O10 — CID 162188832

IUPAC(2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide
SMILESCCN(CC)CCCCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)COc1cc2oc3cc(OCC(=O)C[C@@H](CCCN=C(N)N)C(=O)NCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C60H96N10O10/c1-10-69(11-2)32-18-14-16-28-65-57(75)42(22-20-30-67-59(61)62)34-44(71)38-78-48-36-50-53(54(73)46(48)26-24-40(5)6)55(74)52-47(27-25-41(7)8)56(77-9)51(37-49(52)80-50)79-39-45(72)35-43(23-21-31-68-60(63)64)58(76)66-29-17-15-19-33-70(12-3)13-4/h24-25,36-37,42-43,73H,10-23,26-35,38-39H2,1-9H3,(H,65,75)(H,66,76)(H4,61,62,67)(H4,63,64,68)/t42-,43-/m1/s1
InChIKeyQZIWZDVNNHTZGM-OCQXTOTRSA-N
MW1117.49 g/mol
LogP6.95
Rot. Bonds41

About (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide

(2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide (PubChem CID 162188832) has the molecular formula C60H96N10O10 and a molecular weight of 1117.49 g/mol. Its IUPAC name is (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide
PubChem CID162188832
Molecular FormulaC60H96N10O10
Molecular Weight1117.49 g/mol
Exact Mass1116.73
IUPAC Name(2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide
SMILESCCN(CC)CCCCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)COc1cc2oc3cc(OCC(=O)C[C@@H](CCCN=C(N)N)C(=O)NCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
InChIInChI=1S/C60H96N10O10/c1-10-69(11-2)32-18-14-16-28-65-57(75)42(22-20-30-67-59(61)62)34-44(71)38-78-48-36-50-53(54(73)46(48)26-24-40(5)6)55(74)52-47(27-25-41(7)8)56(77-9)51(37-49(52)80-50)79-39-45(72)35-43(23-21-31-68-60(63)64)58(76)66-29-17-15-19-33-70(12-3)13-4/h24-25,36-37,42-43,73H,10-23,26-35,38-39H2,1-9H3,(H,65,75)(H,66,76)(H4,61,62,67)(H4,63,64,68)/t42-,43-/m1/s1
InChIKeyQZIWZDVNNHTZGM-OCQXTOTRSA-N
XLogP6.95
TPSA305.75 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.49
LogP ≤ 56.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide?
The IUPAC name of (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide (CID 162188832) is (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide.
What is the SMILES notation for (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide?
The canonical SMILES for (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide is CCN(CC)CCCCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)COc1cc2oc3cc(OCC(=O)C[C@@H](CCCN=C(N)N)C(=O)NCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.
What is the InChIKey of (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide?
The InChIKey is QZIWZDVNNHTZGM-OCQXTOTRSA-N. The full InChI is InChI=1S/C60H96N10O10/c1-10-69(11-2)32-18-14-16-28-65-57(75)42(22-20-30-67-59(61)62)34-44(71)38-78-48-36-50-53(54(73)46(48)26-24-40(5)6)55(74)52-47(27-25-41(7)8)56(77-9)51(37-49(52)80-50)79-39-45(72)35-43(23-21-31-68-60(63)64)58(76)66-29-17-15-19-33-70(12-3)13-4/h24-25,36-37,42-43,73H,10-23,26-35,38-39H2,1-9H3,(H,65,75)(H,66,76)(H4,61,62,67)(H4,63,64,68)/t42-,43-/m1/s1.
What are the key properties of (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide?
(2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide has a molecular weight of 1117.49 g/mol, XLogP of 6.95, 41 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[6-[(4R)-7-(diaminomethylideneamino)-4-[5-(diethylamino)pentylcarbamoyl]-2-oxoheptoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxy-2-[3-(diaminomethylideneamino)propyl]-N-[5-(diethylamino)pentyl]-4-oxopentanamide is sourced from PubChem (CID 162188832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).