tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)

C49H65F6N5O10 — CID 175710747

About tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)

tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175710747) has the molecular formula C49H65F6N5O10 and a molecular weight of 998.07 g/mol. Its IUPAC name is tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175710747
• Molecular Formula: C49H65F6N5O10
• Molecular Weight: 998.07 g/mol
• Exact Mass: 997.46
• IUPAC Name: tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)OC(=O)CC[C@H](N)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)CN)ccc5CC[C@@H]34)[C@@H]1CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H63N5O6.2C2HF3O2/c1-41(2,3)56-37(52)19-16-33(47)38(53)49-30-15-11-28-13-18-35-43(5,32(28)25-30)21-9-23-45(35,7)40(55)50-39(54)44(6)22-8-20-42(4)31-24-29(48-36(51)26-46)14-10-27(31)12-17-34(42)44;2*3-2(4,5)1(6)7/h10-11,14-15,24-25,33-35H,8-9,12-13,16-23,26,46-47H2,1-7H3,(H,48,51)(H,49,53)(H,50,54,55);2*(H,6,7)/t33-,34+,35+,42+,43+,44-,45-;;/m0../s1
• InChIKey: LFGPEIRPKKBYLS-IIFCDXGOSA-N
• XLogP: 7.60
• TPSA: 257.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.07
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid) (CID 175710747) is tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)CC[C@H](N)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)CN)ccc5CC[C@@H]34)[C@@H]1CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LFGPEIRPKKBYLS-IIFCDXGOSA-N. The full InChI is InChI=1S/C45H63N5O6.2C2HF3O2/c1-41(2,3)56-37(52)19-16-33(47)38(53)49-30-15-11-28-13-18-35-43(5,32(28)25-30)21-9-23-45(35,7)40(55)50-39(54)44(6)22-8-20-42(4)31-24-29(48-36(51)26-46)14-10-27(31)12-17-34(42)44;2*3-2(4,5)1(6)7/h10-11,14-15,24-25,33-35H,8-9,12-13,16-23,26,46-47H2,1-7H3,(H,48,51)(H,49,53)(H,50,54,55);2*(H,6,7)/t33-,34+,35+,42+,43+,44-,45-;;/m0../s1.

What are the key properties of tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid)?

tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 998.07 g/mol, XLogP of 7.60, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-amino-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[(2-aminoacetyl)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]-5-oxopentanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175710747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).