(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide

C93H162N28O18 — CID 46890834

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide (PubChem CID 46890834) has the molecular formula C93H162N28O18 and a molecular weight of 1960.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 46890834
• Molecular Formula: C93H162N28O18
• Molecular Weight: 1960.50 g/mol
• Exact Mass: 1959.26
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C93H162N28O18/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-74(124)107-58(9)78(126)110-64(34-29-42-103-92(97)98)82(130)116-69(47-55(4)5)90(138)120-44-31-36-71(120)87(135)113-65(35-30-43-104-93(99)100)83(131)119-76(60(11)122)89(137)115-67(46-54(2)3)85(133)118-75(56(6)7)88(136)117-70(49-62-51-102-53-106-62)91(139)121-45-32-37-72(121)86(134)112-63(33-27-28-41-94)81(129)114-68(48-61-50-101-52-105-61)84(132)109-59(10)79(127)111-66(39-40-73(95)123)80(128)108-57(8)77(96)125/h50-60,63-72,75-76,122H,12-49,94H2,1-11H3,(H2,95,123)(H2,96,125)(H,101,105)(H,102,106)(H,107,124)(H,108,128)(H,109,132)(H,110,126)(H,111,127)(H,112,134)(H,113,135)(H,114,129)(H,115,137)(H,116,130)(H,117,136)(H,118,133)(H,119,131)(H4,97,98,103)(H4,99,100,104)/t57-,58-,59-,60+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1
• InChIKey: IASABPMNXUTJQZ-KMWBONADSA-N
• XLogP: -1.36
• TPSA: 737.51 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 23
• Rotatable Bonds: 69
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.50
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	23

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)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide (CID 46890834) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?

The InChIKey is IASABPMNXUTJQZ-KMWBONADSA-N. The full InChI is InChI=1S/C93H162N28O18/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-74(124)107-58(9)78(126)110-64(34-29-42-103-92(97)98)82(130)116-69(47-55(4)5)90(138)120-44-31-36-71(120)87(135)113-65(35-30-43-104-93(99)100)83(131)119-76(60(11)122)89(137)115-67(46-54(2)3)85(133)118-75(56(6)7)88(136)117-70(49-62-51-102-53-106-62)91(139)121-45-32-37-72(121)86(134)112-63(33-27-28-41-94)81(129)114-68(48-61-50-101-52-105-61)84(132)109-59(10)79(127)111-66(39-40-73(95)123)80(128)108-57(8)77(96)125/h50-60,63-72,75-76,122H,12-49,94H2,1-11H3,(H2,95,123)(H2,96,125)(H,101,105)(H,102,106)(H,107,124)(H,108,128)(H,109,132)(H,110,126)(H,111,127)(H,112,134)(H,113,135)(H,114,129)(H,115,137)(H,116,130)(H,117,136)(H,118,133)(H,119,131)(H4,97,98,103)(H4,99,100,104)/t57-,58-,59-,60+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide has a molecular weight of 1960.50 g/mol, XLogP of -1.36, 69 rotatable bonds, 23 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 46890834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).