2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid

C76H116N14O20S2 — CID 167166705

About 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid

2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 167166705) has the molecular formula C76H116N14O20S2 and a molecular weight of 1609.98 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 167166705
• Molecular Formula: C76H116N14O20S2
• Molecular Weight: 1609.98 g/mol
• Exact Mass: 1608.79
• IUPAC Name: 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)/N=C/C(CSCc1cccc(CSCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)CC)C(=O)O)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C76H116N14O20S2/c1-4-6-19-57(82-65(93)25-24-64(92)79-26-13-36-108-38-40-110-41-39-109-37-14-27-80-66(94)45-86-30-32-87(46-67(95)96)34-35-88(33-31-86)47-68(97)98)71(101)81-44-56(74(104)90-29-12-21-62(90)75(105)89-28-11-20-61(89)69(78)99)50-111-48-54-17-10-18-55(42-54)49-112-51-60(76(106)107)85-73(103)59(43-53-15-8-7-9-16-53)84-72(102)58(22-23-63(77)91)83-70(100)52(3)5-2/h7-10,15-18,42,44,52,56-62H,4-6,11-14,19-41,43,45-51H2,1-3H3,(H2,77,91)(H2,78,99)(H,79,92)(H,80,94)(H,82,93)(H,83,100)(H,84,102)(H,85,103)(H,95,96)(H,97,98)(H,106,107)/b81-44+/t52-,56?,57-,58-,59-,60?,61-,62-/m0/s1
• InChIKey: IRXQXEKEIRJJMB-MGVVBIFDSA-N
• XLogP: 0.53
• TPSA: 480.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 53
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.98
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid (CID 167166705) is 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid is CCCC[C@H](NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)/N=C/C(CSCc1cccc(CSCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)CC)C(=O)O)c1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is IRXQXEKEIRJJMB-MGVVBIFDSA-N. The full InChI is InChI=1S/C76H116N14O20S2/c1-4-6-19-57(82-65(93)25-24-64(92)79-26-13-36-108-38-40-110-41-39-109-37-14-27-80-66(94)45-86-30-32-87(46-67(95)96)34-35-88(33-31-86)47-68(97)98)71(101)81-44-56(74(104)90-29-12-21-62(90)75(105)89-28-11-20-61(89)69(78)99)50-111-48-54-17-10-18-55(42-54)49-112-51-60(76(106)107)85-73(103)59(43-53-15-8-7-9-16-53)84-72(102)58(22-23-63(77)91)83-70(100)52(3)5-2/h7-10,15-18,42,44,52,56-62H,4-6,11-14,19-41,43,45-51H2,1-3H3,(H2,77,91)(H2,78,99)(H,79,92)(H,80,94)(H,82,93)(H,83,100)(H,84,102)(H,85,103)(H,95,96)(H,97,98)(H,106,107)/b81-44+/t52-,56?,57-,58-,59-,60?,61-,62-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid?

2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 1609.98 g/mol, XLogP of 0.53, 53 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]hexanoyl]iminomethyl]-3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 167166705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).