[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate

C31H59N4O8P — CID 160587216

IUPAC[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate

SMILESCC1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](COC(C)C)N(C(=O)CCCNC(C)C)C2)N(C(=O)CCC(=O)CCCNC(C)C)C1

InChIInChI=1S/C31H59N4O8P/c1-22(2)32-14-8-10-28(36)12-13-31(38)34-18-25(7)16-26(34)21-42-44(39,40)43-29-17-27(20-41-24(5)6)35(19-29)30(37)11-9-15-33-23(3)4/h22-27,29,32-33H,8-21H2,1-7H3,(H,39,40)/t25?,26-,27-,29+/m0/s1

InChIKeyZKKHVWOAZUANDU-PNTFUYSISA-N

MW646.81 g/mol

LogP3.66

Rot. Bonds21

About [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate

[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 160587216) has the molecular formula C31H59N4O8P and a molecular weight of 646.81 g/mol. Its IUPAC name is [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name	[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
PubChem CID	160587216
Molecular Formula	C31H59N4O8P
Molecular Weight	646.81 g/mol
Exact Mass	646.41
IUPAC Name	[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
SMILES	CC1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](COC(C)C)N(C(=O)CCCNC(C)C)C2)N(C(=O)CCC(=O)CCCNC(C)C)C1
InChI	InChI=1S/C31H59N4O8P/c1-22(2)32-14-8-10-28(36)12-13-31(38)34-18-25(7)16-26(34)21-42-44(39,40)43-29-17-27(20-41-24(5)6)35(19-29)30(37)11-9-15-33-23(3)4/h22-27,29,32-33H,8-21H2,1-7H3,(H,39,40)/t25?,26-,27-,29+/m0/s1
InChIKey	ZKKHVWOAZUANDU-PNTFUYSISA-N
XLogP	3.66
TPSA	146.74 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	21
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

The IUPAC name of [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate (CID 160587216) is [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

The canonical SMILES for [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate is CC1C[C@@H](COP(=O)(O)O[C@@H]2C[C@@H](COC(C)C)N(C(=O)CCCNC(C)C)C2)N(C(=O)CCC(=O)CCCNC(C)C)C1.

What is the InChIKey of [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is ZKKHVWOAZUANDU-PNTFUYSISA-N. The full InChI is InChI=1S/C31H59N4O8P/c1-22(2)32-14-8-10-28(36)12-13-31(38)34-18-25(7)16-26(34)21-42-44(39,40)43-29-17-27(20-41-24(5)6)35(19-29)30(37)11-9-15-33-23(3)4/h22-27,29,32-33H,8-21H2,1-7H3,(H,39,40)/t25?,26-,27-,29+/m0/s1.

What are the key properties of [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 646.81 g/mol, XLogP of 3.66, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 160587216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).