2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide

C75H107N24O22ReS3-5 — CID 91932026

About 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide

2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide (PubChem CID 91932026) has the molecular formula C75H107N24O22ReS3-5 and a molecular weight of 1979.24 g/mol. Its IUPAC name is 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide.

Molecular Properties

• Compound Name: 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide
• PubChem CID: 91932026
• Molecular Formula: C75H107N24O22ReS3-5
• Molecular Weight: 1979.24 g/mol
• Exact Mass: 1978.67
• IUPAC Name: 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide
• SMILES: [H]/N=C(\N)NCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C([S-])[N-]C(=O)C([S-])NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC([S-])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C.[OH-].[Re]
• InChI: InChI=1S/C75H110N24O21S3.H2O.Re/c1-41(2)59(73(119)120)92-65(114)53-17-10-22-99(53)72(118)49(16-9-21-82-75(78)79)87-67(116)70(122)93-64(113)51(32-43-34-83-46-14-7-6-13-45(43)46)89-60(109)47(15-8-20-81-74(76)77)85-62(111)50(31-42-11-4-3-5-12-42)88-63(112)52(33-44-35-80-40-84-44)90-61(110)48(18-19-55(101)102)86-66(115)71(123)94-68(117)69(121)91-54(100)36-95-23-25-96(37-56(103)104)27-29-98(39-58(107)108)30-28-97(26-24-95)38-57(105)106;;/h3-7,11-14,34-35,40-41,47-53,59,69-71,83H,8-10,15-33,36-39H2,1-2H3,(H27,76,77,78,79,80,81,82,84,85,86,87,88,89,90,91,92,93,94,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,119,120,121,122,123);1H2;/p-5/t47?,48?,49?,50-,51?,52?,53?,59?,69?,70?,71?;;/m0../s1
• InChIKey: LZVBJQZFZYLIEB-RPGUOOQVSA-I
• XLogP: -6.52
• TPSA: 711.11 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.24
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide?

The IUPAC name of 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide (CID 91932026) is 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide.

What is the SMILES notation for 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide?

The canonical SMILES for 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide is [H]/N=C(\N)NCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC(=O)O)NC(=O)C([S-])[N-]C(=O)C([S-])NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC([S-])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C.[OH-].[Re].

What is the InChIKey of 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide?

The InChIKey is LZVBJQZFZYLIEB-RPGUOOQVSA-I. The full InChI is InChI=1S/C75H110N24O21S3.H2O.Re/c1-41(2)59(73(119)120)92-65(114)53-17-10-22-99(53)72(118)49(16-9-21-82-75(78)79)87-67(116)70(122)93-64(113)51(32-43-34-83-46-14-7-6-13-45(43)46)89-60(109)47(15-8-20-81-74(76)77)85-62(111)50(31-42-11-4-3-5-12-42)88-63(112)52(33-44-35-80-40-84-44)90-61(110)48(18-19-55(101)102)86-66(115)71(123)94-68(117)69(121)91-54(100)36-95-23-25-96(37-56(103)104)27-29-98(39-58(107)108)30-28-97(26-24-95)38-57(105)106;;/h3-7,11-14,34-35,40-41,47-53,59,69-71,83H,8-10,15-33,36-39H2,1-2H3,(H27,76,77,78,79,80,81,82,84,85,86,87,88,89,90,91,92,93,94,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,119,120,121,122,123);1H2;/p-5/t47?,48?,49?,50-,51?,52?,53?,59?,69?,70?,71?;;/m0../s1.

What are the key properties of 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide?

2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide has a molecular weight of 1979.24 g/mol, XLogP of -6.52, 47 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-carbamimidamido-1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-[[2-[[5-carbamimidamido-2-[[(2S)-2-[[2-[[4-carboxy-2-[[2-sulfido-2-[2-sulfido-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetyl]azanidylacetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoethanethiolate;rhenium;hydroxide is sourced from PubChem (CID 91932026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).