(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C29H52N2O4 — CID 171117936

IUPAC(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@@H](CCC(=O)NCCCCCN)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C29H52N2O4/c1-18(7-10-24(33)31-16-6-4-5-15-30)20-8-9-21-25-22(12-14-28(20,21)2)29(3)13-11-19(32)17-23(29)26(34)27(25)35/h18-23,25-27,32,34-35H,4-17,30H2,1-3H3,(H,31,33)/t18-,19-,20-,21+,22+,23+,25+,26-,27+,28-,29-/m0/s1
InChIKeyPGKHQDNILLEONF-ZKALATJJSA-N
MW492.75 g/mol
LogP3.61
Rot. Bonds9

About (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 171117936) has the molecular formula C29H52N2O4 and a molecular weight of 492.75 g/mol. Its IUPAC name is (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID171117936
Molecular FormulaC29H52N2O4
Molecular Weight492.75 g/mol
Exact Mass492.39
IUPAC Name(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@@H](CCC(=O)NCCCCCN)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C29H52N2O4/c1-18(7-10-24(33)31-16-6-4-5-15-30)20-8-9-21-25-22(12-14-28(20,21)2)29(3)13-11-19(32)17-23(29)26(34)27(25)35/h18-23,25-27,32,34-35H,4-17,30H2,1-3H3,(H,31,33)/t18-,19-,20-,21+,22+,23+,25+,26-,27+,28-,29-/m0/s1
InChIKeyPGKHQDNILLEONF-ZKALATJJSA-N
XLogP3.61
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]hexanoic acid
CID 163146556
6-amino-2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]hexanoic acid
CID 163146555
(2S)-2-acetamido-5-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]pentanoic acid
CID 171117945
(2S)-2-acetamido-5-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]pentanoic acid
CID 171117973
4-[(3R,7S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 143549537
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-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 53477700
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 14445280
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 20849047
3-methyl-2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]butanoic acid
CID 163136435
(2S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]butanoic acid
CID 163136436
(2S)-2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]butanedioic acid
CID 163158030
(2S,3S)-3-methyl-2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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]pentanoic acid
CID 171116559

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 171117936) is (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@@H](CCC(=O)NCCCCCN)[C@@H]1CC[C@@H]2[C@H]3[C@@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is PGKHQDNILLEONF-ZKALATJJSA-N. The full InChI is InChI=1S/C29H52N2O4/c1-18(7-10-24(33)31-16-6-4-5-15-30)20-8-9-21-25-22(12-14-28(20,21)2)29(3)13-11-19(32)17-23(29)26(34)27(25)35/h18-23,25-27,32,34-35H,4-17,30H2,1-3H3,(H,31,33)/t18-,19-,20-,21+,22+,23+,25+,26-,27+,28-,29-/m0/s1.
What are the key properties of (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 492.75 g/mol, XLogP of 3.61, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-aminopentyl)-4-[(3S,5S,6S,7R,8R,9R,10S,13S,14R,17S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 171117936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).