(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid

C48H68N8O15S3 — CID 14622715

About (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid (PubChem CID 14622715) has the molecular formula C48H68N8O15S3 and a molecular weight of 1093.31 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid
• PubChem CID: 14622715
• Molecular Formula: C48H68N8O15S3
• Molecular Weight: 1093.31 g/mol
• Exact Mass: 1092.40
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid
• SMILES: CCCCN(CCCC)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C48H68N8O15S3/c1-5-7-21-56(22-8-6-2)48(67)39(27-43(61)62)55-45(64)36(20-24-73-4)54-47(66)38(26-31-28-49-34-12-10-9-11-33(31)34)52-41(58)29-50-44(63)35(19-23-72-3)53-46(65)37(51-40(57)17-18-42(59)60)25-30-13-15-32(16-14-30)71-74(68,69)70/h9-16,28,35-39,49H,5-8,17-27,29H2,1-4H3,(H,50,63)(H,51,57)(H,52,58)(H,53,65)(H,54,66)(H,55,64)(H,59,60)(H,61,62)(H,68,69,70)/t35-,36-,37-,38-,39-/m0/s1
• InChIKey: XPLDDRQRGSLWDB-MQDBWYGVSA-N
• XLogP: 1.95
• TPSA: 348.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.31
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid (CID 14622715) is (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid is CCCCN(CCCC)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)CCC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid?

The InChIKey is XPLDDRQRGSLWDB-MQDBWYGVSA-N. The full InChI is InChI=1S/C48H68N8O15S3/c1-5-7-21-56(22-8-6-2)48(67)39(27-43(61)62)55-45(64)36(20-24-73-4)54-47(66)38(26-31-28-49-34-12-10-9-11-33(31)34)52-41(58)29-50-44(63)35(19-23-72-3)53-46(65)37(51-40(57)17-18-42(59)60)25-30-13-15-32(16-14-30)71-74(68,69)70/h9-16,28,35-39,49H,5-8,17-27,29H2,1-4H3,(H,50,63)(H,51,57)(H,52,58)(H,53,65)(H,54,66)(H,55,64)(H,59,60)(H,61,62)(H,68,69,70)/t35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid has a molecular weight of 1093.31 g/mol, XLogP of 1.95, 35 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-(dibutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 14622715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).