[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate

C33H51N5O4 — CID 59624265

IUPAC[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate
SMILESC/C(N)=N\CCCC(N)C(=O)NCC(=O)NCC(=O)Oc1cc(C)c2c(c1)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C33H51N5O4/c1-20-15-23(42-28(40)19-37-27(39)18-38-30(41)24(35)9-7-14-36-21(2)34)16-22-17-26-32(5)12-8-11-31(3,4)25(32)10-13-33(26,6)29(20)22/h15-16,24-26H,7-14,17-19,35H2,1-6H3,(H2,34,36)(H,37,39)(H,38,41)/t24?,25-,26+,32-,33+/m0/s1
InChIKeyLWHMODVJAHQMJM-OXAFOLIMSA-N
MW581.80 g/mol
LogP3.67
Rot. Bonds10

About [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate

[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate (PubChem CID 59624265) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate
PubChem CID59624265
Molecular FormulaC33H51N5O4
Molecular Weight581.80 g/mol
Exact Mass581.39
IUPAC Name[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate
SMILESC/C(N)=N\CCCC(N)C(=O)NCC(=O)NCC(=O)Oc1cc(C)c2c(c1)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C33H51N5O4/c1-20-15-23(42-28(40)19-37-27(39)18-38-30(41)24(35)9-7-14-36-21(2)34)16-22-17-26-32(5)12-8-11-31(3,4)25(32)10-13-33(26,6)29(20)22/h15-16,24-26H,7-14,17-19,35H2,1-6H3,(H2,34,36)(H,37,39)(H,38,41)/t24?,25-,26+,32-,33+/m0/s1
InChIKeyLWHMODVJAHQMJM-OXAFOLIMSA-N
XLogP3.67
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate
CID 143597195
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate
CID 59624154
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
CID 89007052
4-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 59624205
4-[[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 58482760
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
CID 59624202
5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
CID 59624231
(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
CID 143597213
CID 59624219
CID 59624219
[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
CID 59624277
[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 24954012
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate?
The IUPAC name of [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate (CID 59624265) is [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate is C/C(N)=N\CCCC(N)C(=O)NCC(=O)NCC(=O)Oc1cc(C)c2c(c1)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate?
The InChIKey is LWHMODVJAHQMJM-OXAFOLIMSA-N. The full InChI is InChI=1S/C33H51N5O4/c1-20-15-23(42-28(40)19-37-27(39)18-38-30(41)24(35)9-7-14-36-21(2)34)16-22-17-26-32(5)12-8-11-31(3,4)25(32)10-13-33(26,6)29(20)22/h15-16,24-26H,7-14,17-19,35H2,1-6H3,(H2,34,36)(H,37,39)(H,38,41)/t24?,25-,26+,32-,33+/m0/s1.
What are the key properties of [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate?
[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 581.80 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[[2-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 59624265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).