[4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate

C50H62N6O16 — CID 170540091

IUPAC[4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate
SMILESC[C@H](NC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)OCC(=O)C2(O)CCC3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)C4C(=O)C[C@]32C)cc1
InChIInChI=1S/C50H62N6O16/c1-28(52-40(61)15-19-69-21-22-70-20-18-56-41(62)11-12-42(56)63)44(64)53-29(2)45(65)55-36(24-39(51)60)46(66)54-32-8-5-30(6-9-32)26-71-47(67)72-27-38(59)50(68)17-14-35-34-10-7-31-23-33(57)13-16-48(31,3)43(34)37(58)25-49(35,50)4/h5-6,8-9,11-13,16,23,28-29,34-36,43,68H,7,10,14-15,17-22,24-27H2,1-4H3,(H2,51,60)(H,52,61)(H,53,64)(H,54,66)(H,55,65)/t28-,29-,34+,35?,36+,43?,48+,49+,50?/m0/s1
InChIKeyRITLNPVYRXEHMR-SNOKPJNBSA-N
MW1003.07 g/mol
LogP0.78
Rot. Bonds23

About [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate

[4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate (PubChem CID 170540091) has the molecular formula C50H62N6O16 and a molecular weight of 1003.07 g/mol. Its IUPAC name is [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate.

Molecular Properties

Compound Name[4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate
PubChem CID170540091
Molecular FormulaC50H62N6O16
Molecular Weight1003.07 g/mol
Exact Mass1002.42
IUPAC Name[4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate
SMILESC[C@H](NC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)OCC(=O)C2(O)CCC3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)C4C(=O)C[C@]32C)cc1
InChIInChI=1S/C50H62N6O16/c1-28(52-40(61)15-19-69-21-22-70-20-18-56-41(62)11-12-42(56)63)44(64)53-29(2)45(65)55-36(24-39(51)60)46(66)54-32-8-5-30(6-9-32)26-71-47(67)72-27-38(59)50(68)17-14-35-34-10-7-31-23-33(57)13-16-48(31,3)43(34)37(58)25-49(35,50)4/h5-6,8-9,11-13,16,23,28-29,34-36,43,68H,7,10,14-15,17-22,24-27H2,1-4H3,(H2,51,60)(H,52,61)(H,53,64)(H,54,66)(H,55,65)/t28-,29-,34+,35?,36+,43?,48+,49+,50?/m0/s1
InChIKeyRITLNPVYRXEHMR-SNOKPJNBSA-N
XLogP0.78
TPSA322.30 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.07
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate?
The IUPAC name of [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate (CID 170540091) is [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate.
What is the SMILES notation for [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate?
The canonical SMILES for [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate is C[C@H](NC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)Nc1ccc(COC(=O)OCC(=O)C2(O)CCC3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)C4C(=O)C[C@]32C)cc1.
What is the InChIKey of [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate?
The InChIKey is RITLNPVYRXEHMR-SNOKPJNBSA-N. The full InChI is InChI=1S/C50H62N6O16/c1-28(52-40(61)15-19-69-21-22-70-20-18-56-41(62)11-12-42(56)63)44(64)53-29(2)45(65)55-36(24-39(51)60)46(66)54-32-8-5-30(6-9-32)26-71-47(67)72-27-38(59)50(68)17-14-35-34-10-7-31-23-33(57)13-16-48(31,3)43(34)37(58)25-49(35,50)4/h5-6,8-9,11-13,16,23,28-29,34-36,43,68H,7,10,14-15,17-22,24-27H2,1-4H3,(H2,51,60)(H,52,61)(H,53,64)(H,54,66)(H,55,65)/t28-,29-,34+,35?,36+,43?,48+,49+,50?/m0/s1.
What are the key properties of [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate?
[4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate has a molecular weight of 1003.07 g/mol, XLogP of 0.78, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl [2-[(8R,10S,13R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate is sourced from PubChem (CID 170540091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).