(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid

C45H78N2O7 — CID 169175624

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid (PubChem CID 169175624) has the molecular formula C45H78N2O7 and a molecular weight of 759.13 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid
• PubChem CID: 169175624
• Molecular Formula: C45H78N2O7
• Molecular Weight: 759.13 g/mol
• Exact Mass: 758.58
• IUPAC Name: (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid
• SMILES: Cc1c(C)c2c(c(C)c1OCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C45H78N2O7/c1-31(2)19-16-20-32(3)21-17-22-33(4)23-18-27-45(11)28-26-37-36(7)40(34(5)35(6)41(37)53-45)52-30-15-13-12-14-29-46-42(50)38(24-25-39(48)49)47-43(51)54-44(8,9)10/h31-33,38H,12-30H2,1-11H3,(H,46,50)(H,47,51)(H,48,49)/t32-,33-,38+,45-/m1/s1
• InChIKey: QPLJHLNAHBCGNR-BEGJCOKLSA-N
• XLogP: 10.95
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.13
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid?

The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid (CID 169175624) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid.

What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid?

The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid is Cc1c(C)c2c(c(C)c1OCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid?

The InChIKey is QPLJHLNAHBCGNR-BEGJCOKLSA-N. The full InChI is InChI=1S/C45H78N2O7/c1-31(2)19-16-20-32(3)21-17-22-33(4)23-18-27-45(11)28-26-37-36(7)40(34(5)35(6)41(37)53-45)52-30-15-13-12-14-29-46-42(50)38(24-25-39(48)49)47-43(51)54-44(8,9)10/h31-33,38H,12-30H2,1-11H3,(H,46,50)(H,47,51)(H,48,49)/t32-,33-,38+,45-/m1/s1.

What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid?

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid has a molecular weight of 759.13 g/mol, XLogP of 10.95, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid is sourced from PubChem (CID 169175624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).