17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide

C108H162N22O26 — CID 158438843

About 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide

17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide (PubChem CID 158438843) has the molecular formula C108H162N22O26 and a molecular weight of 2184.61 g/mol. Its IUPAC name is 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide.

Molecular Properties

• Compound Name: 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide
• PubChem CID: 158438843
• Molecular Formula: C108H162N22O26
• Molecular Weight: 2184.61 g/mol
• Exact Mass: 2183.20
• IUPAC Name: 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CCC=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC(=O)O)C(N)=O.CC(=O)N[C@H]1CCCCC(=O)C[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O
• InChI: InChI=1S/C63H103N11O19.C45H59N11O7/c1-44(75)73-35-21-26-51(73)63(91)74-36-20-25-50(74)62(90)71-49(40-45-22-19-32-65-45)61(89)70-48(29-30-55(80)81)60(88)69-47(24-16-18-34-72(41-56(82)83)42-57(84)85)59(87)68-46(58(64)86)23-15-17-31-66-53(77)43-93-39-38-92-37-33-67-52(76)27-13-11-9-7-5-3-2-4-6-8-10-12-14-28-54(78)79;1-27-22-32(58)15-6-8-18-35(52-28(2)57)40(59)56-39(25-31-14-10-20-48-31)44(63)54-37(23-29-12-4-3-5-13-29)43(62)53-36(19-11-21-49-45(46)47)41(60)55-38(42(61)51-27)24-30-26-50-34-17-9-7-16-33(30)34/h22,32,46-51H,2-21,23-31,33-43H2,1H3,(H2,64,86)(H,66,77)(H,67,76)(H,68,87)(H,69,88)(H,70,89)(H,71,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85);3-5,7,9,12-14,16-17,20,26-27,35-39,50H,6,8,10-11,15,18-19,21-25H2,1-2H3,(H,51,61)(H,52,57)(H,53,62)(H,54,63)(H,55,60)(H,56,59)(H4,46,47,49)/t46-,47-,48-,49-,50-,51-;27-,35+,36+,37-,38+,39+/m01/s1
• InChIKey: HCOITOWUYGAOJN-HTTKLCDNSA-N
• XLogP: 3.28
• TPSA: 725.79 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 64
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide?

The IUPAC name of 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide (CID 158438843) is 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide.

What is the SMILES notation for 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide?

The canonical SMILES for 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide is CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CCC=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCC(=O)O)C(N)=O.CC(=O)N[C@H]1CCCCC(=O)C[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC1=O.

What is the InChIKey of 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide?

The InChIKey is HCOITOWUYGAOJN-HTTKLCDNSA-N. The full InChI is InChI=1S/C63H103N11O19.C45H59N11O7/c1-44(75)73-35-21-26-51(73)63(91)74-36-20-25-50(74)62(90)71-49(40-45-22-19-32-65-45)61(89)70-48(29-30-55(80)81)60(88)69-47(24-16-18-34-72(41-56(82)83)42-57(84)85)59(87)68-46(58(64)86)23-15-17-31-66-53(77)43-93-39-38-92-37-33-67-52(76)27-13-11-9-7-5-3-2-4-6-8-10-12-14-28-54(78)79;1-27-22-32(58)15-6-8-18-35(52-28(2)57)40(59)56-39(25-31-14-10-20-48-31)44(63)54-37(23-29-12-4-3-5-13-29)43(62)53-36(19-11-21-49-45(46)47)41(60)55-38(42(61)51-27)24-30-26-50-34-17-9-7-16-33(30)34/h22,32,46-51H,2-21,23-31,33-43H2,1H3,(H2,64,86)(H,66,77)(H,67,76)(H,68,87)(H,69,88)(H,70,89)(H,71,90)(H,78,79)(H,80,81)(H,82,83)(H,84,85);3-5,7,9,12-14,16-17,20,26-27,35-39,50H,6,8,10-11,15,18-19,21-25H2,1-2H3,(H,51,61)(H,52,57)(H,53,62)(H,54,63)(H,55,60)(H,56,59)(H4,46,47,49)/t46-,47-,48-,49-,50-,51-;27-,35+,36+,37-,38+,39+/m01/s1.

What are the key properties of 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide?

17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide has a molecular weight of 2184.61 g/mol, XLogP of 3.28, 64 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid;N-[(3S,6S,9R,12S,15S,22R)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,20-hexaoxo-12-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13-pentazacyclodocos-15-yl]acetamide is sourced from PubChem (CID 158438843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).