(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide

C42H61N5O8 — CID 177454208

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)CO/N=C1/CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C
InChIInChI=1S/C42H61N5O8/c1-27(2)23-36(46-41(52)39(50)35(43)24-28-7-5-4-6-8-28)40(51)45-18-20-54-22-21-53-19-17-44-38(49)26-55-47-37-14-13-34-33-11-9-29-25-30(48)10-12-31(29)32(33)15-16-42(34,37)3/h4-8,10,12,25,27,32-36,39,48,50H,9,11,13-24,26,43H2,1-3H3,(H,44,49)(H,45,51)(H,46,52)/b47-37-/t32-,33+,34-,35+,36-,39-,42-/m0/s1
InChIKeyMMDOSMHAAYKBET-HTHYDKJMSA-N
MW763.98 g/mol
LogP3.35
Rot. Bonds20

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide (PubChem CID 177454208) has the molecular formula C42H61N5O8 and a molecular weight of 763.98 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide
PubChem CID177454208
Molecular FormulaC42H61N5O8
Molecular Weight763.98 g/mol
Exact Mass763.45
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)CO/N=C1/CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C
InChIInChI=1S/C42H61N5O8/c1-27(2)23-36(46-41(52)39(50)35(43)24-28-7-5-4-6-8-28)40(51)45-18-20-54-22-21-53-19-17-44-38(49)26-55-47-37-14-13-34-33-11-9-29-25-30(48)10-12-31(29)32(33)15-16-42(34,37)3/h4-8,10,12,25,27,32-36,39,48,50H,9,11,13-24,26,43H2,1-3H3,(H,44,49)(H,45,51)(H,46,52)/b47-37-/t32-,33+,34-,35+,36-,39-,42-/m0/s1
InChIKeyMMDOSMHAAYKBET-HTHYDKJMSA-N
XLogP3.35
TPSA193.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide (CID 177454208) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCNC(=O)CO/N=C1/CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide?
The InChIKey is MMDOSMHAAYKBET-HTHYDKJMSA-N. The full InChI is InChI=1S/C42H61N5O8/c1-27(2)23-36(46-41(52)39(50)35(43)24-28-7-5-4-6-8-28)40(51)45-18-20-54-22-21-53-19-17-44-38(49)26-55-47-37-14-13-34-33-11-9-29-25-30(48)10-12-31(29)32(33)15-16-42(34,37)3/h4-8,10,12,25,27,32-36,39,48,50H,9,11,13-24,26,43H2,1-3H3,(H,44,49)(H,45,51)(H,46,52)/b47-37-/t32-,33+,34-,35+,36-,39-,42-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide has a molecular weight of 763.98 g/mol, XLogP of 3.35, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide is sourced from PubChem (CID 177454208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).