(3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide

C126H178N26O26 — CID 162076504

About (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide

(3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide (PubChem CID 162076504) has the molecular formula C126H178N26O26 and a molecular weight of 2472.97 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide
• PubChem CID: 162076504
• Molecular Formula: C126H178N26O26
• Molecular Weight: 2472.97 g/mol
• Exact Mass: 2471.34
• IUPAC Name: (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide
• SMILES: CC(=O)C[C@]1(C)CCCC=CCCCCCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NN[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NC(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.CC(=O)C[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NN[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NC(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/2C63H89N13O13/c2*1-37(2)28-47-54(82)53(81)46(24-25-52(64)80)70-56(84)39(4)69-57(85)49(30-41-33-67-45-19-15-14-18-44(41)45)72-58(86)48(29-40-20-22-43(79)23-21-40)71-59(87)50(31-42-34-66-36-68-42)73-60(88)62(5,32-38(3)78)26-16-12-10-8-7-9-11-13-17-27-63(6,76-75-47)61(89)74-51(35-77)55(65)83/h9,11,14-15,18-23,33-34,36-37,39,46-51,67,75-77,79H,7-8,10,12-13,16-17,24-32,35H2,1-6H3,(H2,64,80)(H2,65,83)(H,66,68)(H,69,85)(H,70,84)(H,71,87)(H,72,86)(H,73,88)(H,74,89);8,10,14-15,18-23,33-34,36-37,39,46-51,67,75-77,79H,7,9,11-13,16-17,24-32,35H2,1-6H3,(H2,64,80)(H2,65,83)(H,66,68)(H,69,85)(H,70,84)(H,71,87)(H,72,86)(H,73,88)(H,74,89)/b11-9-;/t2*39?,46-,47-,48-,49-,50-,51-,62-,63-/m00/s1
• InChIKey: ZBTSIDXUCZXLPV-DWQUJBCISA-N
• XLogP: 3.54
• TPSA: 841.96 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.97
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide?

The IUPAC name of (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide (CID 162076504) is (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide.

What is the SMILES notation for (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide?

The canonical SMILES for (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide is CC(=O)C[C@]1(C)CCCC=CCCCCCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NN[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NC(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.CC(=O)C[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NN[C@@H](CC(C)C)C(=O)C(=O)[C@H](CCC(N)=O)NC(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide?

The InChIKey is ZBTSIDXUCZXLPV-DWQUJBCISA-N. The full InChI is InChI=1S/2C63H89N13O13/c2*1-37(2)28-47-54(82)53(81)46(24-25-52(64)80)70-56(84)39(4)69-57(85)49(30-41-33-67-45-19-15-14-18-44(41)45)72-58(86)48(29-40-20-22-43(79)23-21-40)71-59(87)50(31-42-34-66-36-68-42)73-60(88)62(5,32-38(3)78)26-16-12-10-8-7-9-11-13-17-27-63(6,76-75-47)61(89)74-51(35-77)55(65)83/h9,11,14-15,18-23,33-34,36-37,39,46-51,67,75-77,79H,7-8,10,12-13,16-17,24-32,35H2,1-6H3,(H2,64,80)(H2,65,83)(H,66,68)(H,69,85)(H,70,84)(H,71,87)(H,72,86)(H,73,88)(H,74,89);8,10,14-15,18-23,33-34,36-37,39,46-51,67,75-77,79H,7,9,11-13,16-17,24-32,35H2,1-6H3,(H2,64,80)(H2,65,83)(H,66,68)(H,69,85)(H,70,84)(H,71,87)(H,72,86)(H,73,88)(H,74,89)/b11-9-;/t2*39?,46-,47-,48-,49-,50-,51-,62-,63-/m00/s1.

What are the key properties of (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide?

(3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide has a molecular weight of 2472.97 g/mol, XLogP of 3.54, 34 rotatable bonds, 28 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,18S,21S,28E,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-28-ene-33-carboxamide;(3S,6S,12S,15S,18S,21S,33S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-(3-amino-3-oxopropyl)-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-9,21,33-trimethyl-3-(2-methylpropyl)-4,5,8,11,14,17,20-heptaoxo-21-(2-oxopropyl)-1,2,7,10,13,16,19-heptazacyclotritriacont-25-ene-33-carboxamide is sourced from PubChem (CID 162076504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).