2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C49H77N4O27P3 — CID 25194351

About 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 25194351) has the molecular formula C49H77N4O27P3 and a molecular weight of 1247.08 g/mol. Its IUPAC name is 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid
• PubChem CID: 25194351
• Molecular Formula: C49H77N4O27P3
• Molecular Weight: 1247.08 g/mol
• Exact Mass: 1246.40
• IUPAC Name: 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid
• SMILES: NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C1)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C2)C3
• InChI: InChI=1S/C49H77N4O27P3/c50-49-25-46(13-7-34(54)51-31(43(69)70)10-16-81(75,76)19-28(40(63)64)1-4-37(57)58)22-47(26-49,14-8-35(55)52-32(44(71)72)11-17-82(77,78)20-29(41(65)66)2-5-38(59)60)24-48(23-46,27-49)15-9-36(56)53-33(45(73)74)12-18-83(79,80)21-30(42(67)68)3-6-39(61)62/h28-33H,1-27,50H2,(H,51,54)(H,52,55)(H,53,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t28?,29?,30?,31-,32-,33-,46?,47?,48?,49?/m0/s1
• InChIKey: DHCNVSVHKIHKES-JAMSZMOVSA-N
• XLogP: 1.75
• TPSA: 560.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.08
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The IUPAC name of 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 25194351) is 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

What is the SMILES notation for 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The canonical SMILES for 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid is NC12CC3(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C1)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C2)C3.

What is the InChIKey of 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

The InChIKey is DHCNVSVHKIHKES-JAMSZMOVSA-N. The full InChI is InChI=1S/C49H77N4O27P3/c50-49-25-46(13-7-34(54)51-31(43(69)70)10-16-81(75,76)19-28(40(63)64)1-4-37(57)58)22-47(26-49,14-8-35(55)52-32(44(71)72)11-17-82(77,78)20-29(41(65)66)2-5-38(59)60)24-48(23-46,27-49)15-9-36(56)53-33(45(73)74)12-18-83(79,80)21-30(42(67)68)3-6-39(61)62/h28-33H,1-27,50H2,(H,51,54)(H,52,55)(H,53,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t28?,29?,30?,31-,32-,33-,46?,47?,48?,49?/m0/s1.

What are the key properties of 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid?

2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 1247.08 g/mol, XLogP of 1.75, 42 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3S)-3-[3-[3-amino-5,7-bis[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-1-adamantyl]propanoylamino]-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 25194351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).