[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate

C35H67N4O9P — CID 159839659

IUPAC[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate

SMILESCOC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OC(C)C)CN2C(=O)CCC(=O)CCCCCNC(C)C)CN1C(=O)CCCCCNC(C)C

InChIInChI=1S/C35H67N4O9P/c1-26(2)36-18-12-8-10-14-31(40)16-17-35(42)38-22-32(47-28(5)6)20-30(38)25-46-49(43,44)48-33-21-29(24-45-7)39(23-33)34(41)15-11-9-13-19-37-27(3)4/h26-30,32-33,36-37H,8-25H2,1-7H3,(H,43,44)/t29-,30-,32+,33+/m0/s1

InChIKeyVVHHEDAEMXMSSS-WIPDNJRWSA-N

MW718.91 g/mol

LogP4.60

Rot. Bonds26

About [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate

[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 159839659) has the molecular formula C35H67N4O9P and a molecular weight of 718.91 g/mol. Its IUPAC name is [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate
PubChem CID	159839659
Molecular Formula	C35H67N4O9P
Molecular Weight	718.91 g/mol
Exact Mass	718.46
IUPAC Name	[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate
SMILES	COC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OC(C)C)CN2C(=O)CCC(=O)CCCCCNC(C)C)CN1C(=O)CCCCCNC(C)C
InChI	InChI=1S/C35H67N4O9P/c1-26(2)36-18-12-8-10-14-31(40)16-17-35(42)38-22-32(47-28(5)6)20-30(38)25-46-49(43,44)48-33-21-29(24-45-7)39(23-33)34(41)15-11-9-13-19-37-27(3)4/h26-30,32-33,36-37H,8-25H2,1-7H3,(H,43,44)/t29-,30-,32+,33+/m0/s1
InChIKey	VVHHEDAEMXMSSS-WIPDNJRWSA-N
XLogP	4.60
TPSA	155.97 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	26
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate (CID 159839659) is [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate is COC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OC(C)C)CN2C(=O)CCC(=O)CCCCCNC(C)C)CN1C(=O)CCCCCNC(C)C.

What is the InChIKey of [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate?

The InChIKey is VVHHEDAEMXMSSS-WIPDNJRWSA-N. The full InChI is InChI=1S/C35H67N4O9P/c1-26(2)36-18-12-8-10-14-31(40)16-17-35(42)38-22-32(47-28(5)6)20-30(38)25-46-49(43,44)48-33-21-29(24-45-7)39(23-33)34(41)15-11-9-13-19-37-27(3)4/h26-30,32-33,36-37H,8-25H2,1-7H3,(H,43,44)/t29-,30-,32+,33+/m0/s1.

What are the key properties of [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate?

[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 718.91 g/mol, XLogP of 4.60, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 159839659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).