(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C94H131F3N30O26S4 — CID 169449938

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 169449938) has the molecular formula C94H131F3N30O26S4 and a molecular weight of 2282.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 169449938
• Molecular Formula: C94H131F3N30O26S4
• Molecular Weight: 2282.53 g/mol
• Exact Mass: 2280.87
• IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCC(N)=O)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
• InChI: InChI=1S/C92H130N30O24S4.C2HF3O2/c93-53-43-147-149-46-66(90(146)122-34-10-18-68(122)88(144)112-56(16-8-32-106-92(103)104)78(134)108-42-74(100)130)120-86(142)64(40-72(98)128)118-80(136)58(28-30-70(96)126)110-82(138)62(36-48-13-5-2-6-14-48)116-84(140)60(38-50-21-25-52(124)26-22-50)114-76(132)54(94)44-148-150-45-65(89(145)121-33-9-17-67(121)87(143)111-55(15-7-31-105-91(101)102)77(133)107-41-73(99)129)119-85(141)63(39-71(97)127)117-79(135)57(27-29-69(95)125)109-81(137)61(35-47-11-3-1-4-12-47)115-83(139)59(113-75(53)131)37-49-19-23-51(123)24-20-49;3-2(4,5)1(6)7/h1-6,11-14,19-26,53-68,123-124H,7-10,15-18,27-46,93-94H2,(H2,95,125)(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H2,100,130)(H,107,133)(H,108,134)(H,109,137)(H,110,138)(H,111,143)(H,112,144)(H,113,131)(H,114,132)(H,115,139)(H,116,140)(H,117,135)(H,118,136)(H,119,141)(H,120,142)(H4,101,102,105)(H4,103,104,106);(H,6,7)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-;/m0./s1
• InChIKey: CCLCSNXAGXYVQM-SMPGYXRPSA-N
• XLogP: -9.76
• TPSA: 960.16 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2282.53
LogP ≤ 5	-9.76
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	33

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)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 169449938) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(/N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)NCC(N)=O)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CCLCSNXAGXYVQM-SMPGYXRPSA-N. The full InChI is InChI=1S/C92H130N30O24S4.C2HF3O2/c93-53-43-147-149-46-66(90(146)122-34-10-18-68(122)88(144)112-56(16-8-32-106-92(103)104)78(134)108-42-74(100)130)120-86(142)64(40-72(98)128)118-80(136)58(28-30-70(96)126)110-82(138)62(36-48-13-5-2-6-14-48)116-84(140)60(38-50-21-25-52(124)26-22-50)114-76(132)54(94)44-148-150-45-65(89(145)121-33-9-17-67(121)87(143)111-55(15-7-31-105-91(101)102)77(133)107-41-73(99)129)119-85(141)63(39-71(97)127)117-79(135)57(27-29-69(95)125)109-81(137)61(35-47-11-3-1-4-12-47)115-83(139)59(113-75(53)131)37-49-19-23-51(123)24-20-49;3-2(4,5)1(6)7/h1-6,11-14,19-26,53-68,123-124H,7-10,15-18,27-46,93-94H2,(H2,95,125)(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H2,100,130)(H,107,133)(H,108,134)(H,109,137)(H,110,138)(H,111,143)(H,112,144)(H,113,131)(H,114,132)(H,115,139)(H,116,140)(H,117,135)(H,118,136)(H,119,141)(H,120,142)(H4,101,102,105)(H4,103,104,106);(H,6,7)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 2282.53 g/mol, XLogP of -9.76, 38 rotatable bonds, 31 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-24-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,30-bis(3-amino-3-oxopropyl)-13,33-dibenzyl-16,36-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169449938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).