(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide

(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide (PubChem CID 44551068) has the molecular formula C58H84N18O17S4 and a molecular weight of 1433.69 g/mol. Its IUPAC name is (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide.

Molecular Properties

Compound Name	(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide
PubChem CID	44551068
Molecular Formula	C58H84N18O17S4
Molecular Weight	1433.69 g/mol
Exact Mass	1432.51
IUPAC Name	(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide
SMILES	CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2
InChI	InChI=1S/C58H84N18O17S4/c1-27(2)14-35-51(86)73-40-24-97-95-23-39(49(84)64-19-44(80)67-36(15-29-7-9-31(77)10-8-29)52(87)68-33(50(85)69-35)6-5-13-62-58(60)93)72-54(89)41(74-56(91)46(28(3)4)75-45(81)20-63-48(83)34-11-12-43(79)66-34)25-96-94-22-38(47(59)82)71-55(90)42-17-32(78)21-76(42)57(92)37(70-53(40)88)16-30-18-61-26-65-30/h7-10,18,26-28,32-42,46,77-78H,5-6,11-17,19-25H2,1-4H3,(H2,59,82)(H,61,65)(H,63,83)(H,64,84)(H,66,79)(H,67,80)(H,68,87)(H,69,85)(H,70,88)(H,71,90)(H,72,89)(H,73,86)(H,74,91)(H,75,81)(H3,60,62,93)/t32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+/m1/s1
InChIKey	JRVWDIIGKDGPPT-AMVDFXKXSA-N
XLogP	-5.84
TPSA	536.86 Å²
H-Bond Donors	18
H-Bond Acceptors	22
Rotatable Bonds	18
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.69
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide?

The IUPAC name of (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide (CID 44551068) is (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide.

What is the SMILES notation for (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide?

The canonical SMILES for (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2.

What is the InChIKey of (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide?

The InChIKey is JRVWDIIGKDGPPT-AMVDFXKXSA-N. The full InChI is InChI=1S/C58H84N18O17S4/c1-27(2)14-35-51(86)73-40-24-97-95-23-39(49(84)64-19-44(80)67-36(15-29-7-9-31(77)10-8-29)52(87)68-33(50(85)69-35)6-5-13-62-58(60)93)72-54(89)41(74-56(91)46(28(3)4)75-45(81)20-63-48(83)34-11-12-43(79)66-34)25-96-94-22-38(47(59)82)71-55(90)42-17-32(78)21-76(42)57(92)37(70-53(40)88)16-30-18-61-26-65-30/h7-10,18,26-28,32-42,46,77-78H,5-6,11-17,19-25H2,1-4H3,(H2,59,82)(H,61,65)(H,63,83)(H,64,84)(H,66,79)(H,67,80)(H,68,87)(H,69,85)(H,70,88)(H,71,90)(H,72,89)(H,73,86)(H,74,91)(H,75,81)(H3,60,62,93)/t32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+/m1/s1.

What are the key properties of (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide?

Where does this data come from?

All data for (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-[3-(carbamoylamino)propyl]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-18-[[(2S)-3-methyl-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-33-(2-methylpropyl)-2,5,11,19,22,25,28,31,34-nonaoxo-15,16,37,38-tetrathia-3,6,12,20,23,26,29,32,35-nonazatricyclo[19.14.4.06,10]nonatriacontane-13-carboxamide is sourced from PubChem (CID 44551068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).