(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

C81H126N20O19 — CID 89195721

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide (PubChem CID 89195721) has the molecular formula C81H126N20O19 and a molecular weight of 1684.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
• PubChem CID: 89195721
• Molecular Formula: C81H126N20O19
• Molecular Weight: 1684.02 g/mol
• Exact Mass: 1682.95
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
• SMILES: CCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CNCCCC[C@@H](C(N)=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]2C[C@@H](O)CN2C1=O)C(C)O)C(C)O
• InChI: InChI=1S/C81H126N20O19/c1-5-7-9-10-11-12-13-14-15-16-20-33-66(108)90-45-67(109)99-68(47(3)102)78(118)98-61(41-64(82)106)75(115)96-62(42-65(83)107)76(116)100-69(48(4)103)79(119)93-56(29-8-6-2)71(111)94-58-35-34-51(104)44-87-36-24-23-31-55(70(84)110)91-74(114)60(39-50-43-89-54-30-22-21-28-53(50)54)95-72(112)57(32-25-37-88-81(85)86)92-73(113)59(38-49-26-18-17-19-27-49)97-77(117)63-40-52(105)46-101(63)80(58)120/h17-19,21-22,26-28,30,43,47-48,52,55-63,68-69,87,89,102-103,105H,5-16,20,23-25,29,31-42,44-46H2,1-4H3,(H2,82,106)(H2,83,107)(H2,84,110)(H,90,108)(H,91,114)(H,92,113)(H,93,119)(H,94,111)(H,95,112)(H,96,115)(H,97,117)(H,98,118)(H,99,109)(H,100,116)(H4,85,86,88)/t47?,48?,52-,55+,56+,57+,58+,59-,60+,61+,62+,63+,68+,69+/m1/s1
• InChIKey: NTHZAMBVCRYZSW-SFNDDEJTSA-N
• XLogP: -3.06
• TPSA: 639.66 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.02
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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 (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide (CID 89195721) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide is CCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CNCCCC[C@@H](C(N)=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]2C[C@@H](O)CN2C1=O)C(C)O)C(C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The InChIKey is NTHZAMBVCRYZSW-SFNDDEJTSA-N. The full InChI is InChI=1S/C81H126N20O19/c1-5-7-9-10-11-12-13-14-15-16-20-33-66(108)90-45-67(109)99-68(47(3)102)78(118)98-61(41-64(82)106)75(115)96-62(42-65(83)107)76(116)100-69(48(4)103)79(119)93-56(29-8-6-2)71(111)94-58-35-34-51(104)44-87-36-24-23-31-55(70(84)110)91-74(114)60(39-50-43-89-54-30-22-21-28-53(50)54)95-72(112)57(32-25-37-88-81(85)86)92-73(113)59(38-49-26-18-17-19-27-49)97-77(117)63-40-52(105)46-101(63)80(58)120/h17-19,21-22,26-28,30,43,47-48,52,55-63,68-69,87,89,102-103,105H,5-16,20,23-25,29,31-42,44-46H2,1-4H3,(H2,82,106)(H2,83,107)(H2,84,110)(H,90,108)(H,91,114)(H,92,113)(H,93,119)(H,94,111)(H,95,112)(H,96,115)(H,97,117)(H,98,118)(H,99,109)(H,100,116)(H4,85,86,88)/t47?,48?,52-,55+,56+,57+,58+,59-,60+,61+,62+,63+,68+,69+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide has a molecular weight of 1684.02 g/mol, XLogP of -3.06, 43 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S,27R)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 89195721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).