(4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate

C53H79N13O15S+2 — CID 59600014

About (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate

(4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate (PubChem CID 59600014) has the molecular formula C53H79N13O15S+2 and a molecular weight of 1170.36 g/mol. Its IUPAC name is (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate
• PubChem CID: 59600014
• Molecular Formula: C53H79N13O15S+2
• Molecular Weight: 1170.36 g/mol
• Exact Mass: 1169.55
• IUPAC Name: (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate
• SMILES: COc1ccc(S(=O)(=O)N2C(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)C3C[NH2+]CC3NC(=O)[C@@H](CCC(=O)[O-])NC(=O)C3CCCC3NC(C)=O)CCC2C(=O)N[C@H](CCCC[NH3+])C(=O)NC2C[NH2+]CC2C(=O)N[C@H](C)C(N)=O)cc1
• InChI: InChI=1S/C53H77N13O15S/c1-28(46(55)71)58-48(73)35-24-56-26-41(35)63-50(75)38(8-4-5-22-54)61-53(78)43-19-20-44(66(43)82(79,80)33-16-14-32(81-3)15-17-33)65-52(77)40(23-30-10-12-31(68)13-11-30)62-49(74)36-25-57-27-42(36)64-51(76)39(18-21-45(69)70)60-47(72)34-7-6-9-37(34)59-29(2)67/h10-17,28,34-44,56-57,68H,4-9,18-27,54H2,1-3H3,(H2,55,71)(H,58,73)(H,59,67)(H,60,72)(H,61,78)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,69,70)/p+2/t28-,34?,35?,36?,37?,38-,39-,40-,41?,42?,43?,44?/m1/s1
• InChIKey: YZXSWDAGGOUQOW-RIJDQGKCSA-P
• XLogP: -7.71
• TPSA: 443.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.36
LogP ≤ 5	-7.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate?

The IUPAC name of (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate (CID 59600014) is (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate?

The canonical SMILES for (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate is COc1ccc(S(=O)(=O)N2C(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)C3C[NH2+]CC3NC(=O)[C@@H](CCC(=O)[O-])NC(=O)C3CCCC3NC(C)=O)CCC2C(=O)N[C@H](CCCC[NH3+])C(=O)NC2C[NH2+]CC2C(=O)N[C@H](C)C(N)=O)cc1.

What is the InChIKey of (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate?

The InChIKey is YZXSWDAGGOUQOW-RIJDQGKCSA-P. The full InChI is InChI=1S/C53H77N13O15S/c1-28(46(55)71)58-48(73)35-24-56-26-41(35)63-50(75)38(8-4-5-22-54)61-53(78)43-19-20-44(66(43)82(79,80)33-16-14-32(81-3)15-17-33)65-52(77)40(23-30-10-12-31(68)13-11-30)62-49(74)36-25-57-27-42(36)64-51(76)39(18-21-45(69)70)60-47(72)34-7-6-9-37(34)59-29(2)67/h10-17,28,34-44,56-57,68H,4-9,18-27,54H2,1-3H3,(H2,55,71)(H,58,73)(H,59,67)(H,60,72)(H,61,78)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,69,70)/p+2/t28-,34?,35?,36?,37?,38-,39-,40-,41?,42?,43?,44?/m1/s1.

What are the key properties of (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate?

(4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate has a molecular weight of 1170.36 g/mol, XLogP of -7.71, 28 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(2-acetamidocyclopentanecarbonyl)amino]-5-[[4-[[(2R)-1-[[5-[[(2R)-1-[[4-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]carbamoyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 59600014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).