(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid

C61H82ClN21O15 — CID 25074910

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid (PubChem CID 25074910) has the molecular formula C61H82ClN21O15 and a molecular weight of 1384.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]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-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid
• PubChem CID: 25074910
• Molecular Formula: C61H82ClN21O15
• Molecular Weight: 1384.91 g/mol
• Exact Mass: 1383.60
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid
• SMILES: CC(=O)N[C@H]1CC(=O)NCC(=O)NCC[C@@H](C(=O)N[C@H](Cc2cccnc2)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](CC(=O)N=[N+]=[N-])NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C61H82ClN21O15/c1-32(2)22-40(52(89)74-39(10-6-19-70-61(64)65)59(96)83-21-7-11-47(83)58(95)80-46(28-63)60(97)98)75-54(91)42(24-35-8-4-17-67-29-35)76-51(88)38-16-20-69-50(87)31-71-48(85)26-44(72-33(3)84)56(93)77-41(23-34-12-14-37(62)15-13-34)53(90)78-43(25-36-9-5-18-68-30-36)55(92)79-45(57(94)73-38)27-49(86)81-82-66/h4-5,8-9,12-15,17-18,29-30,32,38-47H,6-7,10-11,16,19-28,31,63H2,1-3H3,(H,69,87)(H,71,85)(H,72,84)(H,73,94)(H,74,89)(H,75,91)(H,76,88)(H,77,93)(H,78,90)(H,79,92)(H,80,95)(H,97,98)(H4,64,65,70)/t38-,39-,40-,41+,42+,43+,44-,45-,46-,47-/m0/s1
• InChIKey: DGFCBGJCGVGFBU-DVGBMTFXSA-N
• XLogP: -4.07
• TPSA: 559.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.91
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	15
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-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]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-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid (CID 25074910) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]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-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]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-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid is CC(=O)N[C@H]1CC(=O)NCC(=O)NCC[C@@H](C(=O)N[C@H](Cc2cccnc2)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](CC(=O)N=[N+]=[N-])NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

The InChIKey is DGFCBGJCGVGFBU-DVGBMTFXSA-N. The full InChI is InChI=1S/C61H82ClN21O15/c1-32(2)22-40(52(89)74-39(10-6-19-70-61(64)65)59(96)83-21-7-11-47(83)58(95)80-46(28-63)60(97)98)75-54(91)42(24-35-8-4-17-67-29-35)76-51(88)38-16-20-69-50(87)31-71-48(85)26-44(72-33(3)84)56(93)77-41(23-34-12-14-37(62)15-13-34)53(90)78-43(25-36-9-5-18-68-30-36)55(92)79-45(57(94)73-38)27-49(86)81-82-66/h4-5,8-9,12-15,17-18,29-30,32,38-47H,6-7,10-11,16,19-28,31,63H2,1-3H3,(H,69,87)(H,71,85)(H,72,84)(H,73,94)(H,74,89)(H,75,91)(H,76,88)(H,77,93)(H,78,90)(H,79,92)(H,80,95)(H,97,98)(H4,64,65,70)/t38-,39-,40-,41+,42+,43+,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid?

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid has a molecular weight of 1384.91 g/mol, XLogP of -4.07, 26 rotatable bonds, 15 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-[[(2R)-2-[[(2R,5R,8S,11S,20S)-20-acetamido-8-(2-azido-2-oxoethyl)-2-[(4-chlorophenyl)methyl]-3,6,9,15,18,21-hexaoxo-5-(pyridin-3-ylmethyl)-1,4,7,10,14,17-hexazacyclohenicosane-11-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-aminopropanoic acid is sourced from PubChem (CID 25074910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).