(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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 44550556) has the molecular formula C59H91N17O15S4 and a molecular weight of 1406.75 g/mol. Its IUPAC name is (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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	44550556
Molecular Formula	C59H91N17O15S4
Molecular Weight	1406.75 g/mol
Exact Mass	1405.58
IUPAC Name	(1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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@H](C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(C)C
InChI	InChI=1S/C59H91N17O15S4/c1-7-31(6)47(61)57(89)65-22-46(80)75-48(30(4)5)58(90)74-43-27-94-92-24-40(49(62)81)71-56(88)44-19-35(78)23-76(44)59(91)39(18-33-20-63-28-66-33)70-54(86)42-26-95-93-25-41(72-55(43)87)50(82)64-21-45(79)67-38(17-32-11-13-34(77)14-12-32)53(85)68-36(10-8-9-15-60)51(83)69-37(16-29(2)3)52(84)73-42/h11-14,20,28-31,35-44,47-48,77-78H,7-10,15-19,21-27,60-61H2,1-6H3,(H2,62,81)(H,63,66)(H,64,82)(H,65,89)(H,67,79)(H,68,85)(H,69,83)(H,70,86)(H,71,88)(H,72,87)(H,73,84)(H,74,90)(H,75,80)/t31-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1
InChIKey	MGIISKBPNXQTHC-CDZYVBTCSA-N
XLogP	-4.06
TPSA	504.68 Å²
H-Bond Donors	17
H-Bond Acceptors	22
Rotatable Bonds	20
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.75
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	17
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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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 44550556) is (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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@H](C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(C)C.

What is the InChIKey of (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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 MGIISKBPNXQTHC-CDZYVBTCSA-N. The full InChI is InChI=1S/C59H91N17O15S4/c1-7-31(6)47(61)57(89)65-22-46(80)75-48(30(4)5)58(90)74-43-27-94-92-24-40(49(62)81)71-56(88)44-19-35(78)23-76(44)59(91)39(18-33-20-63-28-66-33)70-54(86)42-26-95-93-25-41(72-55(43)87)50(82)64-21-45(79)67-38(17-32-11-13-34(77)14-12-32)53(85)68-36(10-8-9-15-60)51(83)69-37(16-29(2)3)52(84)73-42/h11-14,20,28-31,35-44,47-48,77-78H,7-10,15-19,21-27,60-61H2,1-6H3,(H2,62,81)(H,63,66)(H,64,82)(H,65,89)(H,67,79)(H,68,85)(H,69,83)(H,70,86)(H,71,88)(H,72,87)(H,73,84)(H,74,90)(H,75,80)/t31-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1.

What are the key properties of (1R,4S,8R,10S,13R,18R,21R,27S,30S,33S)-30-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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-(4-aminobutyl)-18-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-8-hydroxy-27-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-5-ylmethyl)-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 44550556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).