3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid

C69H111N17O20S2 — CID 167166481

About 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid

3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 167166481) has the molecular formula C69H111N17O20S2 and a molecular weight of 1562.88 g/mol. Its IUPAC name is 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 167166481
• Molecular Formula: C69H111N17O20S2
• Molecular Weight: 1562.88 g/mol
• Exact Mass: 1561.76
• IUPAC Name: 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CNCCN)CNCCN)C(=O)N[C@@H](CSC1=C(SC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](C)O)C(=O)NCCC(=O)O)C(=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C69H111N17O20S2/c1-3-4-14-46(79-55(90)20-19-54(89)76-24-10-31-104-33-35-106-36-34-105-32-11-25-77-61(95)45(39-74-27-22-70)40-75-28-23-71)63(97)83-50(68(102)86-30-9-16-52(86)69(103)85-29-8-15-51(85)60(73)94)42-108-59-58(66(100)84-67(59)101)107-41-49(62(96)78-26-21-57(92)93)82-65(99)48(38-44-12-6-5-7-13-44)81-64(98)47(17-18-53(72)88)80-56(91)37-43(2)87/h5-7,12-13,43,45-52,74-75,87H,3-4,8-11,14-42,70-71H2,1-2H3,(H2,72,88)(H2,73,94)(H,76,89)(H,77,95)(H,78,96)(H,79,90)(H,80,91)(H,81,98)(H,82,99)(H,83,97)(H,92,93)(H,84,100,101)/t43-,46+,47+,48+,49+,50+,51+,52+/m1/s1
• InChIKey: IGMDGINUHQDFAN-DMSGBCLLSA-N
• XLogP: -5.17
• TPSA: 567.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 57
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.88
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid (CID 167166481) is 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid is CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)C(CNCCN)CNCCN)C(=O)N[C@@H](CSC1=C(SC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](C)O)C(=O)NCCC(=O)O)C(=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is IGMDGINUHQDFAN-DMSGBCLLSA-N. The full InChI is InChI=1S/C69H111N17O20S2/c1-3-4-14-46(79-55(90)20-19-54(89)76-24-10-31-104-33-35-106-36-34-105-32-11-25-77-61(95)45(39-74-27-22-70)40-75-28-23-71)63(97)83-50(68(102)86-30-9-16-52(86)69(103)85-29-8-15-51(85)60(73)94)42-108-59-58(66(100)84-67(59)101)107-41-49(62(96)78-26-21-57(92)93)82-65(99)48(38-44-12-6-5-7-13-44)81-64(98)47(17-18-53(72)88)80-56(91)37-43(2)87/h5-7,12-13,43,45-52,74-75,87H,3-4,8-11,14-42,70-71H2,1-2H3,(H2,72,88)(H2,73,94)(H,76,89)(H,77,95)(H,78,96)(H,79,90)(H,80,91)(H,81,98)(H,82,99)(H,83,97)(H,92,93)(H,84,100,101)/t43-,46+,47+,48+,49+,50+,51+,52+/m1/s1.

What are the key properties of 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid?

3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 1562.88 g/mol, XLogP of -5.17, 57 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-3-[4-[(2R)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanyl-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 167166481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).