(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide

C111H203N31O16 — CID 160934455

About (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide

(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide (PubChem CID 160934455) has the molecular formula C111H203N31O16 and a molecular weight of 2228.05 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide
• PubChem CID: 160934455
• Molecular Formula: C111H203N31O16
• Molecular Weight: 2228.05 g/mol
• Exact Mass: 2226.60
• IUPAC Name: (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)CCCN=C(N)N)C(N)=O.CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC
• InChI: InChI=1S/C89H159N21O12.C22H44N10O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-51-77(112)98-57-37-34-46-67(102-78(113)52-29-27-25-23-21-19-17-15-13-11-9-7-5-2)79(114)103-68(44-32-35-55-90)80(115)105-70(47-38-58-99-88(93)94)82(117)104-69(45-33-36-56-91)81(116)106-71(48-39-59-100-89(95)96)83(118)108-73(62-64-63-101-66-43-31-30-42-65(64)66)84(119)107-72(53-54-76(92)111)86(121)110-61-41-50-75(110)87(122)109-60-40-49-74(109)85(120)97-3;1-5-12(2)16(17(23)33)32-20(36)15(9-7-11-29-22(26)27)31-19(35)14(4)30-18(34)13(3)8-6-10-28-21(24)25/h30-31,42-43,63,67-75,89,100-101H,4-29,32-41,44-62,90-91,95-96H2,1-3H3,(H2,92,111)(H,97,120)(H,98,112)(H,102,113)(H,103,114)(H,104,117)(H,105,115)(H,106,116)(H,107,119)(H,108,118)(H4,93,94,99);12-16H,5-11H2,1-4H3,(H2,23,33)(H,30,34)(H,31,35)(H,32,36)(H4,24,25,28)(H4,26,27,29)/t67-,68-,69-,70-,71-,72-,73-,74-,75-;12?,13-,14-,15-,16-/m00/s1
• InChIKey: STRPHRXPIWZBMW-WOKHNMNBSA-N
• XLogP: 3.96
• TPSA: 801.10 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 24
• Rotatable Bonds: 88
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.05
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

The IUPAC name of (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide (CID 160934455) is (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide is CCC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)CCCN=C(N)N)C(N)=O.CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC.

What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

The InChIKey is STRPHRXPIWZBMW-WOKHNMNBSA-N. The full InChI is InChI=1S/C89H159N21O12.C22H44N10O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-51-77(112)98-57-37-34-46-67(102-78(113)52-29-27-25-23-21-19-17-15-13-11-9-7-5-2)79(114)103-68(44-32-35-55-90)80(115)105-70(47-38-58-99-88(93)94)82(117)104-69(45-33-36-56-91)81(116)106-71(48-39-59-100-89(95)96)83(118)108-73(62-64-63-101-66-43-31-30-42-65(64)66)84(119)107-72(53-54-76(92)111)86(121)110-61-41-50-75(110)87(122)109-60-40-49-74(109)85(120)97-3;1-5-12(2)16(17(23)33)32-20(36)15(9-7-11-29-22(26)27)31-19(35)14(4)30-18(34)13(3)8-6-10-28-21(24)25/h30-31,42-43,63,67-75,89,100-101H,4-29,32-41,44-62,90-91,95-96H2,1-3H3,(H2,92,111)(H,97,120)(H,98,112)(H,102,113)(H,103,114)(H,104,117)(H,105,115)(H,106,116)(H,107,119)(H,108,118)(H4,93,94,99);12-16H,5-11H2,1-4H3,(H2,23,33)(H,30,34)(H,31,35)(H,32,36)(H4,24,25,28)(H4,26,27,29)/t67-,68-,69-,70-,71-,72-,73-,74-,75-;12?,13-,14-,15-,16-/m00/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide?

(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide has a molecular weight of 2228.05 g/mol, XLogP of 3.96, 88 rotatable bonds, 26 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 160934455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).