(3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

C84H131N17O25S2 — CID 155479900

About (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 155479900) has the molecular formula C84H131N17O25S2 and a molecular weight of 1843.20 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 155479900
• Molecular Formula: C84H131N17O25S2
• Molecular Weight: 1843.20 g/mol
• Exact Mass: 1841.89
• IUPAC Name: (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic 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](CSCc1cccc(CSC[C@@H](CC(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC=O)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)CCC(N)=O)[C@@H](C)O
• InChI: InChI=1S/C84H131N17O25S2/c1-4-5-18-62(92-70(106)24-23-69(105)87-25-12-37-124-39-41-126-42-40-125-38-13-26-88-72(108)47-96-29-31-97(48-74(111)112)33-35-99(50-76(115)116)36-34-98(32-30-96)49-75(113)114)79(118)94-65(83(122)101-28-11-20-67(101)84(123)100-27-10-19-66(100)81(120)95-77(57(3)103)82(121)90-56(2)21-22-68(85)104)54-128-52-60-17-9-16-59(43-60)51-127-53-61(45-71(107)93-63(78(86)117)46-73(109)110)91-80(119)64(89-55-102)44-58-14-7-6-8-15-58/h6-9,14-17,43,55-57,61-67,77,103H,4-5,10-13,18-42,44-54H2,1-3H3,(H2,85,104)(H2,86,117)(H,87,105)(H,88,108)(H,89,102)(H,90,121)(H,91,119)(H,92,106)(H,93,107)(H,94,118)(H,95,120)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t56-,57-,61-,62+,63+,64+,65+,66+,67+,77+/m1/s1
• InChIKey: BZHITFUNICQRHT-NWUOSDEASA-N
• XLogP: -3.07
• TPSA: 598.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 61
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.20
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid (CID 155479900) is (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic 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](CSCc1cccc(CSC[C@@H](CC(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC=O)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)CCC(N)=O)[C@@H](C)O.

What is the InChIKey of (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is BZHITFUNICQRHT-NWUOSDEASA-N. The full InChI is InChI=1S/C84H131N17O25S2/c1-4-5-18-62(92-70(106)24-23-69(105)87-25-12-37-124-39-41-126-42-40-125-38-13-26-88-72(108)47-96-29-31-97(48-74(111)112)33-35-99(50-76(115)116)36-34-98(32-30-96)49-75(113)114)79(118)94-65(83(122)101-28-11-20-67(101)84(123)100-27-10-19-66(100)81(120)95-77(57(3)103)82(121)90-56(2)21-22-68(85)104)54-128-52-60-17-9-16-59(43-60)51-127-53-61(45-71(107)93-63(78(86)117)46-73(109)110)91-80(119)64(89-55-102)44-58-14-7-6-8-15-58/h6-9,14-17,43,55-57,61-67,77,103H,4-5,10-13,18-42,44-54H2,1-3H3,(H2,85,104)(H2,86,117)(H,87,105)(H,88,108)(H,89,102)(H,90,121)(H,91,119)(H,92,106)(H,93,107)(H,94,118)(H,95,120)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t56-,57-,61-,62+,63+,64+,65+,66+,67+,77+/m1/s1.

What are the key properties of (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1843.20 g/mol, XLogP of -3.07, 61 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(3R)-4-[[3-[[(2R)-3-[(2S)-2-[(2S)-2-[[(2S,3R)-1-[[(2R)-5-amino-5-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-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]sulfanylmethyl]phenyl]methylsulfanyl]-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155479900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).