(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid

C118H209N21O25S2 — CID 171357997

About (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 171357997) has the molecular formula C118H209N21O25S2 and a molecular weight of 2386.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 171357997
• Molecular Formula: C118H209N21O25S2
• Molecular Weight: 2386.23 g/mol
• Exact Mass: 2384.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CS[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C118H209N21O25S2/c1-14-17-19-21-23-25-27-29-31-33-35-37-39-57-98(145)163-67-61-83(164-99(146)58-40-38-36-34-32-30-28-26-24-22-20-18-15-2)75-166-117(125-81(12)143)116(160)136-96(74-141)112(156)129-88(55-45-49-65-121)105(149)127-86(53-43-47-63-119)103(147)126-87(54-44-48-64-120)104(148)128-89(56-46-50-66-122)106(150)135-95(73-140)113(157)133-93(70-77(6)7)110(154)132-92(69-76(4)5)109(153)130-91(62-68-165-13)107(151)134-94(71-82-72-124-85-52-42-41-51-84(82)85)111(155)138-101(79(10)16-3)114(158)139-102(80(11)142)115(159)131-90(59-60-97(123)144)108(152)137-100(78(8)9)118(161)162/h41-42,51-52,72,76-80,83,86-96,100-102,117,124,140-142H,14-40,43-50,53-71,73-75,119-122H2,1-13H3,(H2,123,144)(H,125,143)(H,126,147)(H,127,149)(H,128,148)(H,129,156)(H,130,153)(H,131,159)(H,132,154)(H,133,157)(H,134,151)(H,135,150)(H,136,160)(H,137,152)(H,138,155)(H,139,158)(H,161,162)/t79-,80+,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,117-/m0/s1
• InChIKey: LYYIWXWJILRCRU-VFVQTXEWSA-N
• XLogP: 7.28
• TPSA: 750.05 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 30
• Rotatable Bonds: 99
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.23
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 171357997) is (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CS[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is LYYIWXWJILRCRU-VFVQTXEWSA-N. The full InChI is InChI=1S/C118H209N21O25S2/c1-14-17-19-21-23-25-27-29-31-33-35-37-39-57-98(145)163-67-61-83(164-99(146)58-40-38-36-34-32-30-28-26-24-22-20-18-15-2)75-166-117(125-81(12)143)116(160)136-96(74-141)112(156)129-88(55-45-49-65-121)105(149)127-86(53-43-47-63-119)103(147)126-87(54-44-48-64-120)104(148)128-89(56-46-50-66-122)106(150)135-95(73-140)113(157)133-93(70-77(6)7)110(154)132-92(69-76(4)5)109(153)130-91(62-68-165-13)107(151)134-94(71-82-72-124-85-52-42-41-51-84(82)85)111(155)138-101(79(10)16-3)114(158)139-102(80(11)142)115(159)131-90(59-60-97(123)144)108(152)137-100(78(8)9)118(161)162/h41-42,51-52,72,76-80,83,86-96,100-102,117,124,140-142H,14-40,43-50,53-71,73-75,119-122H2,1-13H3,(H2,123,144)(H,125,143)(H,126,147)(H,127,149)(H,128,148)(H,129,156)(H,130,153)(H,131,159)(H,132,154)(H,133,157)(H,134,151)(H,135,150)(H,136,160)(H,137,152)(H,138,155)(H,139,158)(H,161,162)/t79-,80+,83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,117-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 2386.23 g/mol, XLogP of 7.28, 99 rotatable bonds, 25 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-[(2S)-2,4-di(hexadecanoyloxy)butyl]sulfanylacetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 171357997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).