methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

C54H77N5O6 — CID 145494966

IUPACmethyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)C1C=CC(CNC(=O)c2cccc(CCNC(=O)C34CCC(C(C)C)C3C3CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)[C@]3(C)CC4)c2)=CC1
InChIInChI=1S/C54H77N5O6/c1-33(2)39-18-24-54(26-25-52(6)40(45(39)54)16-17-43-51(5)22-20-44(60)50(3,4)42(51)19-23-53(43,52)7)49(64)56-27-21-34-10-9-11-37(28-34)46(61)57-30-35-12-14-36(15-13-35)47(62)59-41(48(63)65-8)29-38-31-55-32-58-38/h9-14,28,31-33,36,39-45,60H,15-27,29-30H2,1-8H3,(H,55,58)(H,56,64)(H,57,61)(H,59,62)/t36?,39?,40?,41?,42?,43?,44?,45?,51?,52-,53?,54?/m1/s1
InChIKeyXYGBOKFWDBUYGY-ZWPCQMFLSA-N
MW892.24 g/mol
LogP8.30
Rot. Bonds13

About methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 145494966) has the molecular formula C54H77N5O6 and a molecular weight of 892.24 g/mol. Its IUPAC name is methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID145494966
Molecular FormulaC54H77N5O6
Molecular Weight892.24 g/mol
Exact Mass891.59
IUPAC Namemethyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)C1C=CC(CNC(=O)c2cccc(CCNC(=O)C34CCC(C(C)C)C3C3CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)[C@]3(C)CC4)c2)=CC1
InChIInChI=1S/C54H77N5O6/c1-33(2)39-18-24-54(26-25-52(6)40(45(39)54)16-17-43-51(5)22-20-44(60)50(3,4)42(51)19-23-53(43,52)7)49(64)56-27-21-34-10-9-11-37(28-34)46(61)57-30-35-12-14-36(15-13-35)47(62)59-41(48(63)65-8)29-38-31-55-32-58-38/h9-14,28,31-33,36,39-45,60H,15-27,29-30H2,1-8H3,(H,55,58)(H,56,64)(H,57,61)(H,59,62)/t36?,39?,40?,41?,42?,43?,44?,45?,51?,52-,53?,54?/m1/s1
InChIKeyXYGBOKFWDBUYGY-ZWPCQMFLSA-N
XLogP8.30
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.24
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 145494966) is methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)C(Cc1cnc[nH]1)NC(=O)C1C=CC(CNC(=O)c2cccc(CCNC(=O)C34CCC(C(C)C)C3C3CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)[C@]3(C)CC4)c2)=CC1.
What is the InChIKey of methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is XYGBOKFWDBUYGY-ZWPCQMFLSA-N. The full InChI is InChI=1S/C54H77N5O6/c1-33(2)39-18-24-54(26-25-52(6)40(45(39)54)16-17-43-51(5)22-20-44(60)50(3,4)42(51)19-23-53(43,52)7)49(64)56-27-21-34-10-9-11-37(28-34)46(61)57-30-35-12-14-36(15-13-35)47(62)59-41(48(63)65-8)29-38-31-55-32-58-38/h9-14,28,31-33,36,39-45,60H,15-27,29-30H2,1-8H3,(H,55,58)(H,56,64)(H,57,61)(H,59,62)/t36?,39?,40?,41?,42?,43?,44?,45?,51?,52-,53?,54?/m1/s1.
What are the key properties of methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 892.24 g/mol, XLogP of 8.30, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 145494966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).