N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid

C106H165N29O24 — CID 162159306

About N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid

N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 162159306) has the molecular formula C106H165N29O24 and a molecular weight of 2229.66 g/mol. Its IUPAC name is N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 162159306
• Molecular Formula: C106H165N29O24
• Molecular Weight: 2229.66 g/mol
• Exact Mass: 2228.26
• IUPAC Name: N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(C)=O)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.CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O
• InChI: InChI=1S/C56H74N14O10.C50H91N15O14/c1-33(71)46-21-12-26-69(46)55(80)47-22-13-27-70(47)54(79)45-31-48(73)60-23-9-8-19-40(63-34(2)72)49(74)67-44(30-37-16-10-24-59-37)53(78)65-42(28-35-14-4-3-5-15-35)51(76)64-41(20-11-25-61-56(57)58)50(75)66-43(52(77)68-45)29-36-32-62-39-18-7-6-17-38(36)39;1-54-37(22-19-26-57-50(52)53)47(75)60-39(32-43(68)69)49(77)59-38(21-16-18-28-65(33-44(70)71)34-45(72)73)48(76)58-36(46(51)74)20-15-17-25-55-42(67)35-79-31-30-78-29-27-56-41(66)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-40-61-63-64-62-40/h3-7,14-18,24,32,40-47,62H,8-13,19-23,25-31H2,1-2H3,(H,60,73)(H,63,72)(H,64,76)(H,65,78)(H,66,75)(H,67,74)(H,68,77)(H4,57,58,61);36-39,54H,2-35H2,1H3,(H2,51,74)(H,55,67)(H,56,66)(H,58,76)(H,59,77)(H,60,75)(H,68,69)(H,70,71)(H,72,73)(H4,52,53,57)(H,61,62,63,64)/t40-,41-,42+,43-,44-,45-,46-,47-;36-,37-,38-,39-/m00/s1
• InChIKey: ZMGKVYPSFVLOAE-CGOAQFQPSA-N
• XLogP: -0.72
• TPSA: 807.02 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2229.66
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

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 N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid (CID 162159306) is N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid is CC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(C)=O)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.CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O.

What is the InChIKey of N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ZMGKVYPSFVLOAE-CGOAQFQPSA-N. The full InChI is InChI=1S/C56H74N14O10.C50H91N15O14/c1-33(71)46-21-12-26-69(46)55(80)47-22-13-27-70(47)54(79)45-31-48(73)60-23-9-8-19-40(63-34(2)72)49(74)67-44(30-37-16-10-24-59-37)53(78)65-42(28-35-14-4-3-5-15-35)51(76)64-41(20-11-25-61-56(57)58)50(75)66-43(52(77)68-45)29-36-32-62-39-18-7-6-17-38(36)39;1-54-37(22-19-26-57-50(52)53)47(75)60-39(32-43(68)69)49(77)59-38(21-16-18-28-65(33-44(70)71)34-45(72)73)48(76)58-36(46(51)74)20-15-17-25-55-42(67)35-79-31-30-78-29-27-56-41(66)24-14-12-10-8-6-4-2-3-5-7-9-11-13-23-40-61-63-64-62-40/h3-7,14-18,24,32,40-47,62H,8-13,19-23,25-31H2,1-2H3,(H,60,73)(H,63,72)(H,64,76)(H,65,78)(H,66,75)(H,67,74)(H,68,77)(H4,57,58,61);36-39,54H,2-35H2,1H3,(H2,51,74)(H,55,67)(H,56,66)(H,58,76)(H,59,77)(H,60,75)(H,68,69)(H,70,71)(H,72,73)(H4,52,53,57)(H,61,62,63,64)/t40-,41-,42+,43-,44-,45-,46-,47-;36-,37-,38-,39-/m00/s1.

What are the key properties of N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid?

N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2229.66 g/mol, XLogP of -0.72, 66 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R,8S,11S,14S,22S)-14-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-2-(3H-pyrrol-5-ylmethyl)-1,4,7,10,13,17-hexazacyclotricos-22-yl]acetamide;(3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162159306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).