(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid

C74H114N16O25S2 — CID 167166439

About (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid (PubChem CID 167166439) has the molecular formula C74H114N16O25S2 and a molecular weight of 1691.95 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid
• PubChem CID: 167166439
• Molecular Formula: C74H114N16O25S2
• Molecular Weight: 1691.95 g/mol
• Exact Mass: 1690.76
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid
• SMILES: CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)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)O)C(=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C74H114N16O25S2/c1-3-4-14-49(79-58(94)20-19-57(93)77-21-10-33-113-35-37-115-38-36-114-34-11-22-78-60(96)41-85-25-27-86(42-61(97)98)29-31-88(44-63(101)102)32-30-87(28-26-85)43-62(99)100)67(104)82-52(72(109)90-24-9-16-55(90)73(110)89-23-8-15-54(89)66(76)103)45-116-64-65(71(108)84-70(64)107)117-46-53(74(111)112)83-69(106)51(40-48-12-6-5-7-13-48)81-68(105)50(17-18-56(75)92)80-59(95)39-47(2)91/h5-7,12-13,47,49-55,91H,3-4,8-11,14-46H2,1-2H3,(H2,75,92)(H2,76,103)(H,77,93)(H,78,96)(H,79,94)(H,80,95)(H,81,105)(H,82,104)(H,83,106)(H,97,98)(H,99,100)(H,101,102)(H,111,112)(H,84,107,108)/t47-,49+,50+,51+,52+,53+,54+,55+/m1/s1
• InChIKey: SVQTZZKIDXKSEK-BFDUWWBKSA-N
• XLogP: -4.92
• TPSA: 586.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.95
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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 (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid (CID 167166439) is (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid is CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)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)O)C(=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid?

The InChIKey is SVQTZZKIDXKSEK-BFDUWWBKSA-N. The full InChI is InChI=1S/C74H114N16O25S2/c1-3-4-14-49(79-58(94)20-19-57(93)77-21-10-33-113-35-37-115-38-36-114-34-11-22-78-60(96)41-85-25-27-86(42-61(97)98)29-31-88(44-63(101)102)32-30-87(28-26-85)43-62(99)100)67(104)82-52(72(109)90-24-9-16-55(90)73(110)89-23-8-15-54(89)66(76)103)45-116-64-65(71(108)84-70(64)107)117-46-53(74(111)112)83-69(106)51(40-48-12-6-5-7-13-48)81-68(105)50(17-18-56(75)92)80-59(95)39-47(2)91/h5-7,12-13,47,49-55,91H,3-4,8-11,14-46H2,1-2H3,(H2,75,92)(H2,76,103)(H,77,93)(H,78,96)(H,79,94)(H,80,95)(H,81,105)(H,82,104)(H,83,106)(H,97,98)(H,99,100)(H,101,102)(H,111,112)(H,84,107,108)/t47-,49+,50+,51+,52+,53+,54+,55+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid has a molecular weight of 1691.95 g/mol, XLogP of -4.92, 53 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2R)-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxo-2-[[(2S)-2-[[4-oxo-4-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoyl]amino]hexanoyl]amino]propyl]sulfanyl-2,5-dioxopyrrol-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 167166439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).