(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid

C77H123N31O17S2 — CID 176722843

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 176722843) has the molecular formula C77H123N31O17S2 and a molecular weight of 1819.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid
• PubChem CID: 176722843
• Molecular Formula: C77H123N31O17S2
• Molecular Weight: 1819.16 g/mol
• Exact Mass: 1817.92
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CSSC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O)C(=O)O
• InChI: InChI=1S/C77H123N31O17S2/c1-43(109)98-48(17-7-27-92-72(79)80)62(113)100-53(22-12-32-97-77(89)90)67(118)108-58(71(122)123)42-127-126-41-57(61(78)112)99-60(111)40-125-36-35-124-34-33-91-59(110)26-25-54-68(119)106-55(38-44-13-3-2-4-14-44)70(121)107-56(39-45-23-24-46-15-5-6-16-47(46)37-45)69(120)104-52(21-11-31-96-76(87)88)65(116)102-50(19-9-29-94-74(83)84)63(114)101-49(18-8-28-93-73(81)82)64(115)103-51(66(117)105-54)20-10-30-95-75(85)86/h2-6,13-16,23-24,37,48-58H,7-12,17-22,25-36,38-42H2,1H3,(H2,78,112)(H,91,110)(H,98,109)(H,99,111)(H,100,113)(H,101,114)(H,102,116)(H,103,115)(H,104,120)(H,105,117)(H,106,119)(H,107,121)(H,108,118)(H,122,123)(H4,79,80,92)(H4,81,82,93)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)/t48-,49-,50+,51+,52-,53-,54-,55+,56-,57-,58+/m0/s1
• InChIKey: MJBSGOYBJSSUCF-SCXYWUIZSA-N
• XLogP: -7.55
• TPSA: 819.45 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 24
• Rotatable Bonds: 52
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.16
LogP ≤ 5	-7.55
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid (CID 176722843) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid is [H]/N=C(\N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CSSC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid?

The InChIKey is MJBSGOYBJSSUCF-SCXYWUIZSA-N. The full InChI is InChI=1S/C77H123N31O17S2/c1-43(109)98-48(17-7-27-92-72(79)80)62(113)100-53(22-12-32-97-77(89)90)67(118)108-58(71(122)123)42-127-126-41-57(61(78)112)99-60(111)40-125-36-35-124-34-33-91-59(110)26-25-54-68(119)106-55(38-44-13-3-2-4-14-44)70(121)107-56(39-45-23-24-46-15-5-6-16-47(46)37-45)69(120)104-52(21-11-31-96-76(87)88)65(116)102-50(19-9-29-94-74(83)84)63(114)101-49(18-8-28-93-73(81)82)64(115)103-51(66(117)105-54)20-10-30-95-75(85)86/h2-6,13-16,23-24,37,48-58H,7-12,17-22,25-36,38-42H2,1H3,(H2,78,112)(H,91,110)(H,98,109)(H,99,111)(H,100,113)(H,101,114)(H,102,116)(H,103,115)(H,104,120)(H,105,117)(H,106,119)(H,107,121)(H,108,118)(H,122,123)(H4,79,80,92)(H4,81,82,93)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)/t48-,49-,50+,51+,52-,53-,54-,55+,56-,57-,58+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 1819.16 g/mol, XLogP of -7.55, 52 rotatable bonds, 32 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 176722843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).