N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide

C29H53N3O3 — CID 142559768

IUPACN-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide
SMILESCC(CCC(C)(N)N)NC(=O)CCC(C)C1CCC2C1CCC1C2C(O)CC2CC(O)CCC21C
InChIInChI=1S/C29H53N3O3/c1-17(5-10-26(35)32-18(2)11-14-29(4,30)31)21-6-7-23-22(21)8-9-24-27(23)25(34)16-19-15-20(33)12-13-28(19,24)3/h17-25,27,33-34H,5-16,30-31H2,1-4H3,(H,32,35)
InChIKeyQHWMOMHIHHXPNM-UHFFFAOYSA-N
MW491.76 g/mol
LogP3.92
Rot. Bonds8

About N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide

N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide (PubChem CID 142559768) has the molecular formula C29H53N3O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide.

Molecular Properties

Compound NameN-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide
PubChem CID142559768
Molecular FormulaC29H53N3O3
Molecular Weight491.76 g/mol
Exact Mass491.41
IUPAC NameN-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide
SMILESCC(CCC(C)(N)N)NC(=O)CCC(C)C1CCC2C1CCC1C2C(O)CC2CC(O)CCC21C
InChIInChI=1S/C29H53N3O3/c1-17(5-10-26(35)32-18(2)11-14-29(4,30)31)21-6-7-23-22(21)8-9-24-27(23)25(34)16-19-15-20(33)12-13-28(19,24)3/h17-25,27,33-34H,5-16,30-31H2,1-4H3,(H,32,35)
InChIKeyQHWMOMHIHHXPNM-UHFFFAOYSA-N
XLogP3.92
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.76
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide with MolForge

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Related Compounds

(4S)-4-[(3S,5R,7R,8S,9R,10S,13S,14R,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
CID 124916341
4-[(5S,10R)-3-hydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 171500098
(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121474274
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide
CID 142613597
methyl (2S)-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-methylpentanoate
CID 11103320
tert-butyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54372972
tert-butyl 4-[(10S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91296672
methyl 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 52994378
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 138107681
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 59080325

Frequently Asked Questions

What is the IUPAC name of N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide?
The IUPAC name of N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide (CID 142559768) is N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide.
What is the SMILES notation for N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide?
The canonical SMILES for N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide is CC(CCC(C)(N)N)NC(=O)CCC(C)C1CCC2C1CCC1C2C(O)CC2CC(O)CCC21C.
What is the InChIKey of N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide?
The InChIKey is QHWMOMHIHHXPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O3/c1-17(5-10-26(35)32-18(2)11-14-29(4,30)31)21-6-7-23-22(21)8-9-24-27(23)25(34)16-19-15-20(33)12-13-28(19,24)3/h17-25,27,33-34H,5-16,30-31H2,1-4H3,(H,32,35).
What are the key properties of N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide?
N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide has a molecular weight of 491.76 g/mol, XLogP of 3.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide is sourced from PubChem (CID 142559768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).