(2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide

C115H187N27O29 — CID 161226283

About (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide

(2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide (PubChem CID 161226283) has the molecular formula C115H187N27O29 and a molecular weight of 2411.92 g/mol. Its IUPAC name is (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide
• PubChem CID: 161226283
• Molecular Formula: C115H187N27O29
• Molecular Weight: 2411.92 g/mol
• Exact Mass: 2410.40
• IUPAC Name: (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide
• SMILES: CCC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.CCCC[C@H](NC(=O)[C@H](CC)N(C)C)C(=O)N[C@H]1CCC(=O)CCCCC[C@@H](C(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]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C59H105N15O19.C56H82N12O10/c1-4-48(79)45(36-75)68-55(85)42(22-24-49(60)80)65-57(87)44(26-28-74(2)3)67-59(89)47(38-77)69-56(86)43(23-25-50(61)81)66-58(88)46(37-76)64-52(82)35-63-54(84)40-93-34-32-91-30-27-62-53(83)39-92-33-31-90-29-18-20-41(78)19-16-14-12-10-8-6-5-7-9-11-13-15-17-21-51-70-72-73-71-51;1-6-8-22-42(63-53(76)47(7-2)67(4)5)49(72)64-44-27-26-37(70)20-13-10-14-23-40(34(3)69)61-52(75)46(30-36-32-60-41-24-16-15-21-39(36)41)65-50(73)43(25-17-28-59-56(57)58)62-51(74)45(29-35-18-11-9-12-19-35)66-54(77)48-31-38(71)33-68(48)55(44)78/h42-47,75-77H,4-40H2,1-3H3,(H2,60,80)(H2,61,81)(H,62,83)(H,63,84)(H,64,82)(H,65,87)(H,66,88)(H,67,89)(H,68,85)(H,69,86)(H,70,71,72,73);9,11-12,15-16,18-19,21,24,32,38,40,42-48,60,71H,6-8,10,13-14,17,20,22-23,25-31,33H2,1-5H3,(H,61,75)(H,62,74)(H,63,76)(H,64,72)(H,65,73)(H,66,77)(H4,57,58,59)/t42-,43-,44-,45-,46+,47-;38-,40+,42+,43+,44+,45-,46+,47+,48+/m01/s1
• InChIKey: UYDZMXHAARMWTN-NGZUQGEISA-N
• XLogP: -2.49
• TPSA: 841.14 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 35
• Rotatable Bonds: 78
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.92
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	35

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-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide (CID 161226283) is (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide is CCC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.CCCC[C@H](NC(=O)[C@H](CC)N(C)C)C(=O)N[C@H]1CCC(=O)CCCCC[C@@H](C(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]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide?

The InChIKey is UYDZMXHAARMWTN-NGZUQGEISA-N. The full InChI is InChI=1S/C59H105N15O19.C56H82N12O10/c1-4-48(79)45(36-75)68-55(85)42(22-24-49(60)80)65-57(87)44(26-28-74(2)3)67-59(89)47(38-77)69-56(86)43(23-25-50(61)81)66-58(88)46(37-76)64-52(82)35-63-54(84)40-93-34-32-91-30-27-62-53(83)39-92-33-31-90-29-18-20-41(78)19-16-14-12-10-8-6-5-7-9-11-13-15-17-21-51-70-72-73-71-51;1-6-8-22-42(63-53(76)47(7-2)67(4)5)49(72)64-44-27-26-37(70)20-13-10-14-23-40(34(3)69)61-52(75)46(30-36-32-60-41-24-16-15-21-39(36)41)65-50(73)43(25-17-28-59-56(57)58)62-51(74)45(29-35-18-11-9-12-19-35)66-54(77)48-31-38(71)33-68(48)55(44)78/h42-47,75-77H,4-40H2,1-3H3,(H2,60,80)(H2,61,81)(H,62,83)(H,63,84)(H,64,82)(H,65,87)(H,66,88)(H,67,89)(H,68,85)(H,69,86)(H,70,71,72,73);9,11-12,15-16,18-19,21,24,32,38,40,42-48,60,71H,6-8,10,13-14,17,20,22-23,25-31,33H2,1-5H3,(H,61,75)(H,62,74)(H,63,76)(H,64,72)(H,65,73)(H,66,77)(H4,57,58,59)/t42-,43-,44-,45-,46+,47-;38-,40+,42+,43+,44+,45-,46+,47+,48+/m01/s1.

What are the key properties of (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide?

(2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide has a molecular weight of 2411.92 g/mol, XLogP of -2.49, 78 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-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]-2-[[(2S)-2-(dimethylamino)butanoyl]amino]hexanamide;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-3-hydroxy-2-[[2-[[2-[2-[2-[[2-[2-[4-oxo-19-(2H-tetrazol-5-yl)nonadecoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(dimethylamino)butanoyl]amino]-N-[(2S)-1-hydroxy-3-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 161226283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).