3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate

C39H68N9O14PS — CID 159046028

About 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate

3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate (PubChem CID 159046028) has the molecular formula C39H68N9O14PS and a molecular weight of 950.06 g/mol. Its IUPAC name is 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate
• PubChem CID: 159046028
• Molecular Formula: C39H68N9O14PS
• Molecular Weight: 950.06 g/mol
• Exact Mass: 949.43
• IUPAC Name: 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCN
• InChI: InChI=1S/C39H68N9O14PS/c1-24(2)16-30(46-39(56)32-6-4-10-48(32)35(52)7-12-59-14-15-60-13-9-44-38(55)29(41)22-64)33(50)18-26(17-27-20-43-23-45-27)37(54)47-31(21-49)34(51)19-28(36(42)53)25(3)62-63(57,58)61-11-5-8-40/h20,23-26,28-32,49,64H,4-19,21-22,40-41H2,1-3H3,(H2,42,53)(H,43,45)(H,44,55)(H,46,56)(H,47,54)(H,57,58)/t25-,26-,28+,29+,30+,31+,32+/m1/s1
• InChIKey: PMBSGTVOCLHJOE-FHVKMKSESA-N
• XLogP: -1.75
• TPSA: 360.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.06
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate?

The IUPAC name of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate (CID 159046028) is 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate.

What is the SMILES notation for 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate?

The canonical SMILES for 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCNC(=O)[C@@H](N)CS)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCN.

What is the InChIKey of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate?

The InChIKey is PMBSGTVOCLHJOE-FHVKMKSESA-N. The full InChI is InChI=1S/C39H68N9O14PS/c1-24(2)16-30(46-39(56)32-6-4-10-48(32)35(52)7-12-59-14-15-60-13-9-44-38(55)29(41)22-64)33(50)18-26(17-27-20-43-23-45-27)37(54)47-31(21-49)34(51)19-28(36(42)53)25(3)62-63(57,58)61-11-5-8-40/h20,23-26,28-32,49,64H,4-19,21-22,40-41H2,1-3H3,(H2,42,53)(H,43,45)(H,44,55)(H,46,56)(H,47,54)(H,57,58)/t25-,26-,28+,29+,30+,31+,32+/m1/s1.

What are the key properties of 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate?

3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate has a molecular weight of 950.06 g/mol, XLogP of -1.75, 34 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropyl [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-[3-[2-[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-5-oxoheptan-2-yl] hydrogen phosphate is sourced from PubChem (CID 159046028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).