N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide

C57H85N17O13 — CID 89285819

IUPACN-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CN)NC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccccc3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C57H85N17O13/c1-31(2)26-42-53(83)68-37(15-21-59)48(78)67-39(17-23-61)52(82)74-46(32(3)76)57(87)64-25-19-40(51(81)66-38(16-22-60)49(79)71-43(54(84)70-42)27-33-10-6-4-7-11-33)69-55(85)44(29-62)72-56(86)45(30-75)73-50(80)36(14-20-58)65-47(77)35-18-24-63-41(28-35)34-12-8-5-9-13-34/h4-13,18,24,28,31-32,36-40,42-46,75-76H,14-17,19-23,25-27,29-30,58-62H2,1-3H3,(H,64,87)(H,65,77)(H,66,81)(H,67,78)(H,68,83)(H,69,85)(H,70,84)(H,71,79)(H,72,86)(H,73,80)(H,74,82)/t32-,36+,37+,38+,39+,40+,42+,43-,44-,45+,46+/m1/s1
InChIKeyFQMNYKVNRTWXBR-YPBJOSKQSA-N
MW1216.41 g/mol
LogP-6.25
Rot. Bonds24

About N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide

N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide (PubChem CID 89285819) has the molecular formula C57H85N17O13 and a molecular weight of 1216.41 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide
PubChem CID89285819
Molecular FormulaC57H85N17O13
Molecular Weight1216.41 g/mol
Exact Mass1215.65
IUPAC NameN-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CN)NC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccccc3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C57H85N17O13/c1-31(2)26-42-53(83)68-37(15-21-59)48(78)67-39(17-23-61)52(82)74-46(32(3)76)57(87)64-25-19-40(51(81)66-38(16-22-60)49(79)71-43(54(84)70-42)27-33-10-6-4-7-11-33)69-55(85)44(29-62)72-56(86)45(30-75)73-50(80)36(14-20-58)65-47(77)35-18-24-63-41(28-35)34-12-8-5-9-13-34/h4-13,18,24,28,31-32,36-40,42-46,75-76H,14-17,19-23,25-27,29-30,58-62H2,1-3H3,(H,64,87)(H,65,77)(H,66,81)(H,67,78)(H,68,83)(H,69,85)(H,70,84)(H,71,79)(H,72,86)(H,73,80)(H,74,82)/t32-,36+,37+,38+,39+,40+,42+,43-,44-,45+,46+/m1/s1
InChIKeyFQMNYKVNRTWXBR-YPBJOSKQSA-N
XLogP-6.25
TPSA503.55 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.41
LogP ≤ 5-6.25
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Analyze N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide?
The IUPAC name of N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide (CID 89285819) is N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CN)NC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccccc3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide?
The InChIKey is FQMNYKVNRTWXBR-YPBJOSKQSA-N. The full InChI is InChI=1S/C57H85N17O13/c1-31(2)26-42-53(83)68-37(15-21-59)48(78)67-39(17-23-61)52(82)74-46(32(3)76)57(87)64-25-19-40(51(81)66-38(16-22-60)49(79)71-43(54(84)70-42)27-33-10-6-4-7-11-33)69-55(85)44(29-62)72-56(86)45(30-75)73-50(80)36(14-20-58)65-47(77)35-18-24-63-41(28-35)34-12-8-5-9-13-34/h4-13,18,24,28,31-32,36-40,42-46,75-76H,14-17,19-23,25-27,29-30,58-62H2,1-3H3,(H,64,87)(H,65,77)(H,66,81)(H,67,78)(H,68,83)(H,69,85)(H,70,84)(H,71,79)(H,72,86)(H,73,80)(H,74,82)/t32-,36+,37+,38+,39+,40+,42+,43-,44-,45+,46+/m1/s1.
What are the key properties of N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide?
N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide has a molecular weight of 1216.41 g/mol, XLogP of -6.25, 24 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-[[(2S)-1-[[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-phenylpyridine-4-carboxamide is sourced from PubChem (CID 89285819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).