N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide

C45H70N4O6 — CID 126733899

IUPACN'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
SMILESCC(C)CCCC(C)C1CCC2C1CCC1C3CC[C@H](OCCCNC(=O)CCC(=O)NC(C)C(=O)N[C@@H](C)C(=O)Nc4ccc(CO)cc4)CC3=CCC12
InChIInChI=1S/C45H70N4O6/c1-28(2)8-6-9-29(3)36-18-19-41-38(36)20-21-39-37-17-15-35(26-33(37)12-16-40(39)41)55-25-7-24-46-42(51)22-23-43(52)47-30(4)44(53)48-31(5)45(54)49-34-13-10-32(27-50)11-14-34/h10-14,28-31,35-41,50H,6-9,15-27H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t29?,30?,31-,35-,36?,37?,38?,39?,40?,41?/m0/s1
InChIKeyCINWLKVKDJXTBL-KPOYIKTJSA-N
MW763.08 g/mol
LogP7.06
Rot. Bonds19

About N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide

N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide (PubChem CID 126733899) has the molecular formula C45H70N4O6 and a molecular weight of 763.08 g/mol. Its IUPAC name is N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide.

Molecular Properties

Compound NameN'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
PubChem CID126733899
Molecular FormulaC45H70N4O6
Molecular Weight763.08 g/mol
Exact Mass762.53
IUPAC NameN'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide
SMILESCC(C)CCCC(C)C1CCC2C1CCC1C3CC[C@H](OCCCNC(=O)CCC(=O)NC(C)C(=O)N[C@@H](C)C(=O)Nc4ccc(CO)cc4)CC3=CCC12
InChIInChI=1S/C45H70N4O6/c1-28(2)8-6-9-29(3)36-18-19-41-38(36)20-21-39-37-17-15-35(26-33(37)12-16-40(39)41)55-25-7-24-46-42(51)22-23-43(52)47-30(4)44(53)48-31(5)45(54)49-34-13-10-32(27-50)11-14-34/h10-14,28-31,35-41,50H,6-9,15-27H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t29?,30?,31-,35-,36?,37?,38?,39?,40?,41?/m0/s1
InChIKeyCINWLKVKDJXTBL-KPOYIKTJSA-N
XLogP7.06
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.08
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?
The IUPAC name of N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide (CID 126733899) is N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide.
What is the SMILES notation for N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?
The canonical SMILES for N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide is CC(C)CCCC(C)C1CCC2C1CCC1C3CC[C@H](OCCCNC(=O)CCC(=O)NC(C)C(=O)N[C@@H](C)C(=O)Nc4ccc(CO)cc4)CC3=CCC12.
What is the InChIKey of N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?
The InChIKey is CINWLKVKDJXTBL-KPOYIKTJSA-N. The full InChI is InChI=1S/C45H70N4O6/c1-28(2)8-6-9-29(3)36-18-19-41-38(36)20-21-39-37-17-15-35(26-33(37)12-16-40(39)41)55-25-7-24-46-42(51)22-23-43(52)47-30(4)44(53)48-31(5)45(54)49-34-13-10-32(27-50)11-14-34/h10-14,28-31,35-41,50H,6-9,15-27H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t29?,30?,31-,35-,36?,37?,38?,39?,40?,41?/m0/s1.
What are the key properties of N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide?
N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide has a molecular weight of 763.08 g/mol, XLogP of 7.06, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-[3-[[(3S)-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propyl]butanediamide is sourced from PubChem (CID 126733899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).