(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

C85H130N20O17 — CID 58234240

About (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (PubChem CID 58234240) has the molecular formula C85H130N20O17 and a molecular weight of 1704.10 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
• PubChem CID: 58234240
• Molecular Formula: C85H130N20O17
• Molecular Weight: 1704.10 g/mol
• Exact Mass: 1702.99
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CCC=N1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CCCCC[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
• InChI: InChI=1S/C85H130N20O17/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-37-72(110)94-50-73(111)95-69(52-106)82(120)99-63(40-41-71(87)109)77(115)102-67(46-55-30-26-42-91-55)80(118)104-68(48-86)81(119)98-61(33-6-4-2)75(113)100-64-39-38-56(107)31-21-18-22-35-60(74(88)112)96-79(117)66(45-54-49-93-59-34-25-24-32-58(54)59)101-76(114)62(36-27-43-92-85(89)90)97-78(116)65(44-53-28-19-17-20-29-53)103-83(121)70-47-57(108)51-105(70)84(64)122/h17,19-20,24-25,28-30,32,34,42,49,57,60-70,93,106,108H,3-16,18,21-23,26-27,31,33,35-41,43-48,50-52,86H2,1-2H3,(H2,87,109)(H2,88,112)(H,94,110)(H,95,111)(H,96,117)(H,97,116)(H,98,119)(H,99,120)(H,100,113)(H,101,114)(H,102,115)(H,103,121)(H,104,118)(H4,89,90,92)/t57-,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+/m1/s1
• InChIKey: FXYTXZLTJGLIGQ-LNIOHWKMSA-N
• XLogP: 0.37
• TPSA: 602.69 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.10
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (CID 58234240) is (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CCC=N1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CCCCC[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.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The InChIKey is FXYTXZLTJGLIGQ-LNIOHWKMSA-N. The full InChI is InChI=1S/C85H130N20O17/c1-3-5-7-8-9-10-11-12-13-14-15-16-23-37-72(110)94-50-73(111)95-69(52-106)82(120)99-63(40-41-71(87)109)77(115)102-67(46-55-30-26-42-91-55)80(118)104-68(48-86)81(119)98-61(33-6-4-2)75(113)100-64-39-38-56(107)31-21-18-22-35-60(74(88)112)96-79(117)66(45-54-49-93-59-34-25-24-32-58(54)59)101-76(114)62(36-27-43-92-85(89)90)97-78(116)65(44-53-28-19-17-20-29-53)103-83(121)70-47-57(108)51-105(70)84(64)122/h17,19-20,24-25,28-30,32,34,42,49,57,60-70,93,106,108H,3-16,18,21-23,26-27,31,33,35-41,43-48,50-52,86H2,1-2H3,(H2,87,109)(H2,88,112)(H,94,110)(H,95,111)(H,96,117)(H,97,116)(H,98,119)(H,99,120)(H,100,113)(H,101,114)(H,102,115)(H,103,121)(H,104,118)(H4,89,90,92)/t57-,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide has a molecular weight of 1704.10 g/mol, XLogP of 0.37, 46 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is sourced from PubChem (CID 58234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).