(2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide

(2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 158300521) has the molecular formula C57H78N10O16S and a molecular weight of 1191.37 g/mol. Its IUPAC name is (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

Compound Name	(2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide
PubChem CID	158300521
Molecular Formula	C57H78N10O16S
Molecular Weight	1191.37 g/mol
Exact Mass	1190.53
IUPAC Name	(2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide
SMILES	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCc5ccc(NC(=O)[C@H](C)CC(=O)C(N)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O
InChI	InChI=1S/C57H78N10O16S/c1-7-28(4)50-55(80)61-21-47(75)63-40-26-84(82)56-38(37-13-12-36(20-39(37)64-56)83-25-31-8-10-34(11-9-31)62-52(77)29(5)14-43(71)49(59)27(2)3)15-32(53(78)60-22-48(76)65-50)16-44(72)51(30(6)45(73)24-68)66-54(79)41-19-35(69)23-67(41)57(81)33(17-42(40)70)18-46(58)74/h8-13,20,27-30,32-33,35,40-41,45,49-51,64,68-69,73H,7,14-19,21-26,59H2,1-6H3,(H2,58,74)(H,60,78)(H,61,80)(H,62,77)(H,63,75)(H,65,76)(H,66,79)/t28-,29+,30-,32?,33-,35?,40?,41-,45-,49?,50-,51-,84+/m0/s1
InChIKey	GMLFNDYVYPXZPJ-WNVFEODFSA-N
XLogP	-1.35
TPSA	418.01 Å²
H-Bond Donors	12
H-Bond Acceptors	17
Rotatable Bonds	16
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.37
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Analyze (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide (CID 158300521) is (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCc5ccc(NC(=O)[C@H](C)CC(=O)C(N)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is GMLFNDYVYPXZPJ-WNVFEODFSA-N. The full InChI is InChI=1S/C57H78N10O16S/c1-7-28(4)50-55(80)61-21-47(75)63-40-26-84(82)56-38(37-13-12-36(20-39(37)64-56)83-25-31-8-10-34(11-9-31)62-52(77)29(5)14-43(71)49(59)27(2)3)15-32(53(78)60-22-48(76)65-50)16-44(72)51(30(6)45(73)24-68)66-54(79)41-19-35(69)23-67(41)57(81)33(17-42(40)70)18-46(58)74/h8-13,20,27-30,32-33,35,40-41,45,49-51,64,68-69,73H,7,14-19,21-26,59H2,1-6H3,(H2,58,74)(H,60,78)(H,61,80)(H,62,77)(H,63,75)(H,65,76)(H,66,79)/t28-,29+,30-,32?,33-,35?,40?,41-,45-,49?,50-,51-,84+/m0/s1.

What are the key properties of (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide?

Where does this data come from?

All data for (2R)-5-amino-N-[4-[[(4S,10S,13S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 158300521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).