(4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate

C50H77N9O12+2 — CID 58060847

About (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate

(4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate (PubChem CID 58060847) has the molecular formula C50H77N9O12+2 and a molecular weight of 996.22 g/mol. Its IUPAC name is (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate
• PubChem CID: 58060847
• Molecular Formula: C50H77N9O12+2
• Molecular Weight: 996.22 g/mol
• Exact Mass: 995.57
• IUPAC Name: (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate
• SMILES: CC(=O)NC1CCCC1C(=O)N[C@@H](CCCC[NH3+])C(=O)CC1C[NH2+]CC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC1CCCC1C(=O)N[C@@H](CCC(=O)[O-])C(=O)CC1C[NH2+]CC1C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C50H75N9O12/c1-27(46(52)67)55-49(70)36-25-53-23-31(36)22-43(63)40(16-17-45(65)66)58-47(68)34-8-5-7-30(34)20-44(64)41(19-29-12-14-33(61)15-13-29)59-50(71)37-26-54-24-32(37)21-42(62)39(10-3-4-18-51)57-48(69)35-9-6-11-38(35)56-28(2)60/h12-15,27,30-32,34-41,53-54,61H,3-11,16-26,51H2,1-2H3,(H2,52,67)(H,55,70)(H,56,60)(H,57,69)(H,58,68)(H,59,71)(H,65,66)/p+2/t27-,30?,31?,32?,34?,35?,36?,37?,38?,39-,40-,41-/m0/s1
• InChIKey: OHRNBQDBXXKLOK-WXIFZABSSA-P
• XLogP: -4.46
• TPSA: 361.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.22
LogP ≤ 5	-4.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate?

The IUPAC name of (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate (CID 58060847) is (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate.

What is the SMILES notation for (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate?

The canonical SMILES for (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate is CC(=O)NC1CCCC1C(=O)N[C@@H](CCCC[NH3+])C(=O)CC1C[NH2+]CC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC1CCCC1C(=O)N[C@@H](CCC(=O)[O-])C(=O)CC1C[NH2+]CC1C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate?

The InChIKey is OHRNBQDBXXKLOK-WXIFZABSSA-P. The full InChI is InChI=1S/C50H75N9O12/c1-27(46(52)67)55-49(70)36-25-53-23-31(36)22-43(63)40(16-17-45(65)66)58-47(68)34-8-5-7-30(34)20-44(64)41(19-29-12-14-33(61)15-13-29)59-50(71)37-26-54-24-32(37)21-42(62)39(10-3-4-18-51)57-48(69)35-9-6-11-38(35)56-28(2)60/h12-15,27,30-32,34-41,53-54,61H,3-11,16-26,51H2,1-2H3,(H2,52,67)(H,55,70)(H,56,60)(H,57,69)(H,58,68)(H,59,71)(H,65,66)/p+2/t27-,30?,31?,32?,34?,35?,36?,37?,38?,39-,40-,41-/m0/s1.

What are the key properties of (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate?

(4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate has a molecular weight of 996.22 g/mol, XLogP of -4.46, 28 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(3S)-3-[[4-[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-7-azaniumyl-2-oxoheptyl]pyrrolidin-1-ium-3-carbonyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]cyclopentanecarbonyl]amino]-6-[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-ium-3-yl]-5-oxohexanoate is sourced from PubChem (CID 58060847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).