N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide — IUPAC name, SMILES, InChIKey & properties

Name: N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide

N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide (PubChem CID 45104202) has the molecular formula C76H106N20O18S2 and a molecular weight of 1651.94 g/mol. Its IUPAC name is N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide.

Molecular Properties

Compound Name	N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide
PubChem CID	45104202
Molecular Formula	C76H106N20O18S2
Molecular Weight	1651.94 g/mol
Exact Mass	1650.74
IUPAC Name	N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)CCC(=O)NCC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChI	InChI=1S/C76H106N20O18S2/c1-43(2)32-57-71(111)90-54(35-47-22-24-49(99)25-23-47)74(114)96-30-15-21-56(96)70(110)91-55(65(77)105)41-115-116-76(4,5)64(93-69(109)52(34-46-18-12-9-13-19-46)89-67(107)50(20-14-28-82-75(78)79)86-59(101)27-26-58(100)81-29-31-97)73(113)92-63(44(3)98)72(112)83-38-60(102)87-53(36-48-37-80-42-85-48)68(108)88-51(33-45-16-10-8-11-17-45)66(106)84-39-61(103)94(6)40-62(104)95(57)7/h8-13,16-19,22-25,31,37,42-44,50-57,63-64,98-99H,14-15,20-21,26-30,32-36,38-41H2,1-7H3,(H2,77,105)(H,80,85)(H,81,100)(H,83,112)(H,84,106)(H,86,101)(H,87,102)(H,88,108)(H,89,107)(H,90,111)(H,91,110)(H,92,113)(H,93,109)(H4,78,79,82)/t44-,50+,51+,52+,53+,54+,55+,56+,57+,63+,64-/m1/s1
InChIKey	UDYKMRJRASQTQU-JLLCIYFGSA-N
XLogP	-3.78
TPSA	572.23 Å²
H-Bond Donors	18
H-Bond Acceptors	22
Rotatable Bonds	26
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.94
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide?

The IUPAC name of N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide (CID 45104202) is N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide.

What is the SMILES notation for N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide?

The canonical SMILES for N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)CCC(=O)NCC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C.

What is the InChIKey of N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide?

The InChIKey is UDYKMRJRASQTQU-JLLCIYFGSA-N. The full InChI is InChI=1S/C76H106N20O18S2/c1-43(2)32-57-71(111)90-54(35-47-22-24-49(99)25-23-47)74(114)96-30-15-21-56(96)70(110)91-55(65(77)105)41-115-116-76(4,5)64(93-69(109)52(34-46-18-12-9-13-19-46)89-67(107)50(20-14-28-82-75(78)79)86-59(101)27-26-58(100)81-29-31-97)73(113)92-63(44(3)98)72(112)83-38-60(102)87-53(36-48-37-80-42-85-48)68(108)88-51(33-45-16-10-8-11-17-45)66(106)84-39-61(103)94(6)40-62(104)95(57)7/h8-13,16-19,22-25,31,37,42-44,50-57,63-64,98-99H,14-15,20-21,26-30,32-36,38-41H2,1-7H3,(H2,77,105)(H,80,85)(H,81,100)(H,83,112)(H,84,106)(H,86,101)(H,87,102)(H,88,108)(H,89,107)(H,90,111)(H,91,110)(H,92,113)(H,93,109)(H4,78,79,82)/t44-,50+,51+,52+,53+,54+,55+,56+,57+,63+,64-/m1/s1.

What are the key properties of N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide?

Where does this data come from?

All data for N'-[(2S)-1-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-15-benzyl-32-carbamoyl-24-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,34-decaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-N-(2-oxoethyl)butanediamide is sourced from PubChem (CID 45104202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).