(5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid

C54H66N6O12S2 — CID 59925717

About (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid

(5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid (PubChem CID 59925717) has the molecular formula C54H66N6O12S2 and a molecular weight of 1055.29 g/mol. Its IUPAC name is (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid
• PubChem CID: 59925717
• Molecular Formula: C54H66N6O12S2
• Molecular Weight: 1055.29 g/mol
• Exact Mass: 1054.42
• IUPAC Name: (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid
• SMILES: CCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)c1c(OCC)ccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C54H66N6O12S2/c1-6-14-40(56-48(63)41(29-33-22-24-34(25-23-33)32-74(69,70)71)58-52(67)47-38-17-9-8-15-35(38)26-27-44(47)72-7-2)53(68)60-28-13-19-43(60)51(66)57-42(30-36-31-73-45-20-11-10-16-37(36)45)49(64)55-39(18-12-21-46(61)62)50(65)59-54(3,4)5/h8-11,15-17,20,22-27,31,39-43H,6-7,12-14,18-19,21,28-30,32H2,1-5H3,(H,55,64)(H,56,63)(H,57,66)(H,58,67)(H,59,65)(H,61,62)(H,69,70,71)/t39-,40-,41-,42-,43-/m0/s1
• InChIKey: JILPJQZDOHOLLZ-ZSDKEGLESA-N
• XLogP: 5.84
• TPSA: 266.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.29
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid?

The IUPAC name of (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid (CID 59925717) is (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid.

What is the SMILES notation for (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid?

The canonical SMILES for (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid is CCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)c1c(OCC)ccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC(C)(C)C.

What is the InChIKey of (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid?

The InChIKey is JILPJQZDOHOLLZ-ZSDKEGLESA-N. The full InChI is InChI=1S/C54H66N6O12S2/c1-6-14-40(56-48(63)41(29-33-22-24-34(25-23-33)32-74(69,70)71)58-52(67)47-38-17-9-8-15-35(38)26-27-44(47)72-7-2)53(68)60-28-13-19-43(60)51(66)57-42(30-36-31-73-45-20-11-10-16-37(36)45)49(64)55-39(18-12-21-46(61)62)50(65)59-54(3,4)5/h8-11,15-17,20,22-27,31,39-43H,6-7,12-14,18-19,21,28-30,32H2,1-5H3,(H,55,64)(H,56,63)(H,57,66)(H,58,67)(H,59,65)(H,61,62)(H,69,70,71)/t39-,40-,41-,42-,43-/m0/s1.

What are the key properties of (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid?

(5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid has a molecular weight of 1055.29 g/mol, XLogP of 5.84, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[(2S)-3-(1-benzothiophen-3-yl)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(tert-butylamino)-6-oxohexanoic acid is sourced from PubChem (CID 59925717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).