(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C60H81N7O26P2 — CID 130426538

About (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 130426538) has the molecular formula C60H81N7O26P2 and a molecular weight of 1378.28 g/mol. Its IUPAC name is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• PubChem CID: 130426538
• Molecular Formula: C60H81N7O26P2
• Molecular Weight: 1378.28 g/mol
• Exact Mass: 1377.47
• IUPAC Name: (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCC(=O)CCC(=O)N1Cc2ccccc2-c2c([nH]n2CCCCCc2ccc(C(=O)N[C@@H](COP(=O)(O)O)C(=O)O)cc2)-c2ccccc21)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C60H81N7O26P2/c68-42(25-29-88-31-33-90-35-36-91-34-32-89-30-26-51(70)62-46(58(77)78)20-22-50(69)61-45(57(75)76)13-8-28-92-94(83,84)65-47(59(79)80)21-24-53(72)73)19-23-52(71)66-37-41-10-3-4-11-43(41)55-54(44-12-5-6-14-49(44)66)64-67(55)27-7-1-2-9-39-15-17-40(18-16-39)56(74)63-48(60(81)82)38-93-95(85,86)87/h3-6,10-12,14-18,45-48,64H,1-2,7-9,13,19-38H2,(H,61,69)(H,62,70)(H,63,74)(H,72,73)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H2,65,83,84)(H2,85,86,87)/t45-,46-,47-,48-/m0/s1
• InChIKey: BGGHBFXOXBKNIC-KVXOYYPDSA-N
• XLogP: 3.62
• TPSA: 494.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.28
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 130426538) is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCC(=O)CCC(=O)N1Cc2ccccc2-c2c([nH]n2CCCCCc2ccc(C(=O)N[C@@H](COP(=O)(O)O)C(=O)O)cc2)-c2ccccc21)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The InChIKey is BGGHBFXOXBKNIC-KVXOYYPDSA-N. The full InChI is InChI=1S/C60H81N7O26P2/c68-42(25-29-88-31-33-90-35-36-91-34-32-89-30-26-51(70)62-46(58(77)78)20-22-50(69)61-45(57(75)76)13-8-28-92-94(83,84)65-47(59(79)80)21-24-53(72)73)19-23-52(71)66-37-41-10-3-4-11-43(41)55-54(44-12-5-6-14-49(44)66)64-67(55)27-7-1-2-9-39-15-17-40(18-16-39)56(74)63-48(60(81)82)38-93-95(85,86)87/h3-6,10-12,14-18,45-48,64H,1-2,7-9,13,19-38H2,(H,61,69)(H,62,70)(H,63,74)(H,72,73)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H2,65,83,84)(H2,85,86,87)/t45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 1378.28 g/mol, XLogP of 3.62, 48 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[6-[3-[5-[4-[[(1S)-1-carboxy-2-phosphonooxyethyl]carbamoyl]phenyl]pentyl]-3,4,12-triazatetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,14,16-heptaen-12-yl]-3,6-dioxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 130426538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).