(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C87H145N41O32S2 — CID 172653411

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 172653411) has the molecular formula C87H145N41O32S2 and a molecular weight of 2341.51 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 172653411
• Molecular Formula: C87H145N41O32S2
• Molecular Weight: 2341.51 g/mol
• Exact Mass: 2340.04
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C(CO)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2cnc[nH]2)CSSCC(C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC1=O
• InChI: InChI=1S/C87H145N41O32S2/c1-39(133)65-81(157)121-44(8-6-22-106-87(99)160)68(144)108-28-60(136)114-46(10-4-20-104-85(95)96)72(148)124-53(32-130)78(154)118-43(7-2-18-102-83(91)92)67(143)107-27-61(137)115-47(11-5-21-105-86(97)98)73(149)126-56(70(146)110-29-62(138)113-45(9-3-19-103-84(93)94)71(147)123-52(31-129)69(145)109-30-63(139)116-55(34-132)82(158)159)35-161-162-36-57(127-76(152)48(12-15-58(89)134)117-66(142)42(88)23-40-25-100-37-111-40)80(156)122-51(24-41-26-101-38-112-41)77(153)120-49(13-16-59(90)135)74(150)119-50(14-17-64(140)141)75(151)125-54(33-131)79(155)128-65/h25-26,37-39,42-57,65,129-133H,2-24,27-36,88H2,1H3,(H2,89,134)(H2,90,135)(H,100,111)(H,101,112)(H,107,143)(H,108,144)(H,109,145)(H,110,146)(H,113,138)(H,114,136)(H,115,137)(H,116,139)(H,117,142)(H,118,154)(H,119,150)(H,120,153)(H,121,157)(H,122,156)(H,123,147)(H,124,148)(H,125,151)(H,126,149)(H,127,152)(H,128,155)(H,140,141)(H,158,159)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H3,99,106,160)/t39-,42+,43+,44?,45+,46+,47+,48+,49?,50+,51?,52+,53?,54?,55+,56?,57+,65+/m1/s1
• InChIKey: HNXKIUNKLZATRP-YYWYPXTKSA-N
• XLogP: -21.81
• TPSA: 1230.03 Ų
• H-Bond Donors: 46
• H-Bond Acceptors: 39
• Rotatable Bonds: 53
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2341.51
LogP ≤ 5	-21.81
H-Bond Donors ≤ 5	46
H-Bond Acceptors ≤ 10	39

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-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 172653411) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)C(CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CCCNC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C(CO)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2cnc[nH]2)CSSCC(C(=O)NCC(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC1=O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is HNXKIUNKLZATRP-YYWYPXTKSA-N. The full InChI is InChI=1S/C87H145N41O32S2/c1-39(133)65-81(157)121-44(8-6-22-106-87(99)160)68(144)108-28-60(136)114-46(10-4-20-104-85(95)96)72(148)124-53(32-130)78(154)118-43(7-2-18-102-83(91)92)67(143)107-27-61(137)115-47(11-5-21-105-86(97)98)73(149)126-56(70(146)110-29-62(138)113-45(9-3-19-103-84(93)94)71(147)123-52(31-129)69(145)109-30-63(139)116-55(34-132)82(158)159)35-161-162-36-57(127-76(152)48(12-15-58(89)134)117-66(142)42(88)23-40-25-100-37-111-40)80(156)122-51(24-41-26-101-38-112-41)77(153)120-49(13-16-59(90)135)74(150)119-50(14-17-64(140)141)75(151)125-54(33-131)79(155)128-65/h25-26,37-39,42-57,65,129-133H,2-24,27-36,88H2,1H3,(H2,89,134)(H2,90,135)(H,100,111)(H,101,112)(H,107,143)(H,108,144)(H,109,145)(H,110,146)(H,113,138)(H,114,136)(H,115,137)(H,116,139)(H,117,142)(H,118,154)(H,119,150)(H,120,153)(H,121,157)(H,122,156)(H,123,147)(H,124,148)(H,125,151)(H,126,149)(H,127,152)(H,128,155)(H,140,141)(H,158,159)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H3,99,106,160)/t39-,42+,43+,44?,45+,46+,47+,48+,49?,50+,51?,52+,53?,54?,55+,56?,57+,65+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 2341.51 g/mol, XLogP of -21.81, 53 rotatable bonds, 46 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(7S,13S,19S,28S,34S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 172653411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).