(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C56H63F3N4O9 — CID 175710751

IUPAC(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC5c6ccccc6-c6ccccc65)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C54H62N4O7.C2HF3O2/c1-51-25-9-27-53(3,44(51)22-17-32-15-19-34(55)29-41(32)51)48(62)58-49(63)54(4)28-10-26-52(2)42-30-35(20-16-33(42)18-23-45(52)54)56-47(61)43(21-24-46(59)60)57-50(64)65-31-40-38-13-7-5-11-36(38)37-12-6-8-14-39(37)40;3-2(4,5)1(6)7/h5-8,11-16,19-20,29-30,40,43-45H,9-10,17-18,21-28,31,55H2,1-4H3,(H,56,61)(H,57,64)(H,59,60)(H,58,62,63);(H,6,7)/t43-,44+,45+,51+,52+,53-,54-;/m0./s1
InChIKeyUIHOSKKOIQLOIO-HCVKQJOPSA-N
MW993.13 g/mol
LogP9.98
Rot. Bonds10

About (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175710751) has the molecular formula C56H63F3N4O9 and a molecular weight of 993.13 g/mol. Its IUPAC name is (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175710751
Molecular FormulaC56H63F3N4O9
Molecular Weight993.13 g/mol
Exact Mass992.45
IUPAC Name(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC5c6ccccc6-c6ccccc65)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C54H62N4O7.C2HF3O2/c1-51-25-9-27-53(3,44(51)22-17-32-15-19-34(55)29-41(32)51)48(62)58-49(63)54(4)28-10-26-52(2)42-30-35(20-16-33(42)18-23-45(52)54)56-47(61)43(21-24-46(59)60)57-50(64)65-31-40-38-13-7-5-11-36(38)37-12-6-8-14-39(37)40;3-2(4,5)1(6)7/h5-8,11-16,19-20,29-30,40,43-45H,9-10,17-18,21-28,31,55H2,1-4H3,(H,56,61)(H,57,64)(H,59,60)(H,58,62,63);(H,6,7)/t43-,44+,45+,51+,52+,53-,54-;/m0./s1
InChIKeyUIHOSKKOIQLOIO-HCVKQJOPSA-N
XLogP9.98
TPSA214.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.13
LogP ≤ 59.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 175710751) is (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC5c6ccccc6-c6ccccc65)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(N)ccc3CC[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UIHOSKKOIQLOIO-HCVKQJOPSA-N. The full InChI is InChI=1S/C54H62N4O7.C2HF3O2/c1-51-25-9-27-53(3,44(51)22-17-32-15-19-34(55)29-41(32)51)48(62)58-49(63)54(4)28-10-26-52(2)42-30-35(20-16-33(42)18-23-45(52)54)56-47(61)43(21-24-46(59)60)57-50(64)65-31-40-38-13-7-5-11-36(38)37-12-6-8-14-39(37)40;3-2(4,5)1(6)7/h5-8,11-16,19-20,29-30,40,43-45H,9-10,17-18,21-28,31,55H2,1-4H3,(H,56,61)(H,57,64)(H,59,60)(H,58,62,63);(H,6,7)/t43-,44+,45+,51+,52+,53-,54-;/m0./s1.
What are the key properties of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 993.13 g/mol, XLogP of 9.98, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).