[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C39H60N6O6S — CID 134154027

IUPAC[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CN2CCOCC2)cs1)C(C)C
InChIInChI=1S/C39H60N6O6S/c1-8-27(4)35(42-37(48)32-16-12-13-17-43(32)6)39(49)44(7)33(26(2)3)23-34(51-28(5)46)38-41-31(25-52-38)36(47)40-30(22-29-14-10-9-11-15-29)24-45-18-20-50-21-19-45/h9-11,14-15,25-27,30,32-35H,8,12-13,16-24H2,1-7H3,(H,40,47)(H,42,48)/t27-,30-,32+,33+,34+,35-/m0/s1
InChIKeyWUZKKLGNXYGVJL-UOHYYBFCSA-N
MW741.01 g/mol
LogP4.31
Rot. Bonds17

About [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 134154027) has the molecular formula C39H60N6O6S and a molecular weight of 741.01 g/mol. Its IUPAC name is [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID134154027
Molecular FormulaC39H60N6O6S
Molecular Weight741.01 g/mol
Exact Mass740.43
IUPAC Name[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CN2CCOCC2)cs1)C(C)C
InChIInChI=1S/C39H60N6O6S/c1-8-27(4)35(42-37(48)32-16-12-13-17-43(32)6)39(49)44(7)33(26(2)3)23-34(51-28(5)46)38-41-31(25-52-38)36(47)40-30(22-29-14-10-9-11-15-29)24-45-18-20-50-21-19-45/h9-11,14-15,25-27,30,32-35H,8,12-13,16-24H2,1-7H3,(H,40,47)(H,42,48)/t27-,30-,32+,33+,34+,35-/m0/s1
InChIKeyWUZKKLGNXYGVJL-UOHYYBFCSA-N
XLogP4.31
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.01
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate with MolForge

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Related Compounds

Pretubulysin
CID 44195319
(2~{s},4~{r})-4-[[2-[(1~{r},3~{r})-1-Acetyloxy-3-[[(2~{s},3~{s})-2-[[(2~{r})-1,2-Dimethylpyrrolidin-2-Yl]carbonylamino]-3-Methyl-Pentanoyl]-Methyl-Amino]-4-Methyl-Pentyl]-1,3-Thiazol-4-Yl]carbonylamino]-5-(4-Aminophenyl)-2-Methyl-Pentanoic Acid
CID 123131779
Tubulysin D
CID 12134546
Tubulysin U
CID 16663422
Ulongamide A
CID 10985040
(4S,7R,8S,11R,18S,21R,22S,25R)-7,11,21-Trimethyl-4-(1-methylethyl)-18-((1S)-1-methylpropyl)-25-(phenylmethyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo(24.2.1.15,8.112,15.119,22)dotriaconta-5(32),12(31),14,19(30),26(29),28-hexaene-2,9,16,23-tetrone
CID 9767970
Patellamide B
CID 9767971
Aerucyclamide D
CID 25156432
Tubulysin M
CID 23634457
(2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 70791691
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118431276
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 118949268

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The IUPAC name of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 134154027) is [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The canonical SMILES for [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CN2CCOCC2)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The InChIKey is WUZKKLGNXYGVJL-UOHYYBFCSA-N. The full InChI is InChI=1S/C39H60N6O6S/c1-8-27(4)35(42-37(48)32-16-12-13-17-43(32)6)39(49)44(7)33(26(2)3)23-34(51-28(5)46)38-41-31(25-52-38)36(47)40-30(22-29-14-10-9-11-15-29)24-45-18-20-50-21-19-45/h9-11,14-15,25-27,30,32-35H,8,12-13,16-24H2,1-7H3,(H,40,47)(H,42,48)/t27-,30-,32+,33+,34+,35-/m0/s1.
What are the key properties of [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 741.01 g/mol, XLogP of 4.31, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 134154027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).