(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid

C65H84N20O16 — CID 25085942

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid (PubChem CID 25085942) has the molecular formula C65H84N20O16 and a molecular weight of 1401.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid
• PubChem CID: 25085942
• Molecular Formula: C65H84N20O16
• Molecular Weight: 1401.51 g/mol
• Exact Mass: 1400.64
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid
• SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CC(=O)NCC(=O)NC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)N=[N+]=[N-])NC(=O)[C@@H](Cc2cccnc2)NC1=O
• InChI: InChI=1S/C65H84N20O16/c1-34(2)23-43(55(91)75-42(12-7-21-71-65(67)68)63(99)85-22-8-13-51(85)62(98)81-49(30-66)64(100)101)76-61(97)50-32-72-54(90)33-73-52(88)28-47(79-56(92)44(74-35(3)86)26-37-14-17-39-10-4-5-11-40(39)24-37)59(95)78-46(27-38-9-6-20-70-31-38)57(93)80-48(29-53(89)83-84-69)60(96)77-45(58(94)82-50)25-36-15-18-41(87)19-16-36/h4-6,9-11,14-20,24,31,34,42-51,87H,7-8,12-13,21-23,25-30,32-33,66H2,1-3H3,(H,72,90)(H,73,88)(H,74,86)(H,75,91)(H,76,97)(H,77,96)(H,78,95)(H,79,92)(H,80,93)(H,81,98)(H,82,94)(H,100,101)(H4,67,68,71)/t42-,43-,44+,45-,46+,47+,48-,49-,50+,51-/m0/s1
• InChIKey: HQBAKDFRHSCOPK-GKJXHAKOSA-N
• XLogP: -3.65
• TPSA: 567.08 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.51
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid (CID 25085942) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid is CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CC(=O)NCC(=O)NC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)N=[N+]=[N-])NC(=O)[C@@H](Cc2cccnc2)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The InChIKey is HQBAKDFRHSCOPK-GKJXHAKOSA-N. The full InChI is InChI=1S/C65H84N20O16/c1-34(2)23-43(55(91)75-42(12-7-21-71-65(67)68)63(99)85-22-8-13-51(85)62(98)81-49(30-66)64(100)101)76-61(97)50-32-72-54(90)33-73-52(88)28-47(79-56(92)44(74-35(3)86)26-37-14-17-39-10-4-5-11-40(39)24-37)59(95)78-46(27-38-9-6-20-70-31-38)57(93)80-48(29-53(89)83-84-69)60(96)77-45(58(94)82-50)25-36-15-18-41(87)19-16-36/h4-6,9-11,14-20,24,31,34,42-51,87H,7-8,12-13,21-23,25-30,32-33,66H2,1-3H3,(H,72,90)(H,73,88)(H,74,86)(H,75,91)(H,76,97)(H,77,96)(H,78,95)(H,79,92)(H,80,93)(H,81,98)(H,82,94)(H,100,101)(H4,67,68,71)/t42-,43-,44+,45-,46+,47+,48-,49-,50+,51-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid has a molecular weight of 1401.51 g/mol, XLogP of -3.65, 26 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(6R,9S,12S,15R,18R)-18-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-12-(2-azido-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-3,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,4,7,10,13,16-hexazacycloicosane-6-carbonyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid is sourced from PubChem (CID 25085942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).