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

C33H59N5O — CID 21338217

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NC(=O)[C@@H](N)CCCN=C(N)N)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H59N5O/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(38-30(39)29(34)10-7-19-37-31(35)36)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H4,35,36,37)/t22-,24?,25?,26-,27?,28?,29+,32+,33-/m1/s1
InChIKeyUPILYAAPDNGISQ-LOZSLHPZSA-N
MW541.87 g/mol
LogP5.89
Rot. Bonds11

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

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide (PubChem CID 21338217) has the molecular formula C33H59N5O and a molecular weight of 541.87 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide
PubChem CID21338217
Molecular FormulaC33H59N5O
Molecular Weight541.87 g/mol
Exact Mass541.47
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NC(=O)[C@@H](N)CCCN=C(N)N)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H59N5O/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(38-30(39)29(34)10-7-19-37-31(35)36)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H4,35,36,37)/t22-,24?,25?,26-,27?,28?,29+,32+,33-/m1/s1
InChIKeyUPILYAAPDNGISQ-LOZSLHPZSA-N
XLogP5.89
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.87
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

N'-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butanediamide
CID 101103110
3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
CID 167103890
1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(4-hydroxyphenyl)urea
CID 67571382
(3S,8S,9S,10R,13S,14S,17S)-N-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-[[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 102037436
2-[bis[3-(diaminomethylideneamino)propyl]amino]ethyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 46214571
[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]phosphonous acid
CID 68996341
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 14538146
2-(diaminomethylideneamino)ethyl-[3-(diaminomethylideneamino)propyl]-bis[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]propyl]azanium
CID 89181911
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962
2-[3-aminopropyl-[3-(diaminomethylideneamino)propyl]amino]ethyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 89098067
(2S)-2-amino-N-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methylsulfanylbutanamide
CID 174754477
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
CID 166170877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide (CID 21338217) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NC(=O)[C@@H](N)CCCN=C(N)N)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide?
The InChIKey is UPILYAAPDNGISQ-LOZSLHPZSA-N. The full InChI is InChI=1S/C33H59N5O/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(38-30(39)29(34)10-7-19-37-31(35)36)15-17-32(23,4)28(25)16-18-33(26,27)5/h11,21-22,24-29H,6-10,12-20,34H2,1-5H3,(H,38,39)(H4,35,36,37)/t22-,24?,25?,26-,27?,28?,29+,32+,33-/m1/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide has a molecular weight of 541.87 g/mol, XLogP of 5.89, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide is sourced from PubChem (CID 21338217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).