(2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide

C69H122N16O13 — CID 10102990

IUPAC(2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide
SMILESCC[C@](C)(NC(=O)[C@@H]1CCCN1)C(=O)N[C@@](C)(CC)C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@](C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)NC(CC(C)C)CN1CCCN2CCCC21
InChIInChI=1S/C69H122N16O13/c1-21-66(17,82-59(97)68(19,23-3)75-50(88)45-30-27-34-70-45)56(94)71-35-33-47(86)72-41-48(87)74-61(7,8)52(90)77-64(13,14)55(93)81-69(20,24-4)58(96)80-63(11,12)53(91)78-62(9,10)54(92)79-65(15,16)60(98)85-39-26-25-31-46(85)51(89)76-67(18,22-2)57(95)73-44(40-43(5)6)42-84-38-29-37-83-36-28-32-49(83)84/h43-46,49,70H,21-42H2,1-20H3,(H,71,94)(H,72,86)(H,73,95)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)(H,80,96)(H,81,93)(H,82,97)/t44?,45-,46-,49?,66-,67-,68-,69-/m0/s1
InChIKeyJTHPQOAUKONLEW-MEFGGJRUSA-N
MW1383.83 g/mol
LogP1.01
Rot. Bonds34

About (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide (PubChem CID 10102990) has the molecular formula C69H122N16O13 and a molecular weight of 1383.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide
PubChem CID10102990
Molecular FormulaC69H122N16O13
Molecular Weight1383.83 g/mol
Exact Mass1382.94
IUPAC Name(2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide
SMILESCC[C@](C)(NC(=O)[C@@H]1CCCN1)C(=O)N[C@@](C)(CC)C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@](C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)NC(CC(C)C)CN1CCCN2CCCC21
InChIInChI=1S/C69H122N16O13/c1-21-66(17,82-59(97)68(19,23-3)75-50(88)45-30-27-34-70-45)56(94)71-35-33-47(86)72-41-48(87)74-61(7,8)52(90)77-64(13,14)55(93)81-69(20,24-4)58(96)80-63(11,12)53(91)78-62(9,10)54(92)79-65(15,16)60(98)85-39-26-25-31-46(85)51(89)76-67(18,22-2)57(95)73-44(40-43(5)6)42-84-38-29-37-83-36-28-32-49(83)84/h43-46,49,70H,21-42H2,1-20H3,(H,71,94)(H,72,86)(H,73,95)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)(H,80,96)(H,81,93)(H,82,97)/t44?,45-,46-,49?,66-,67-,68-,69-/m0/s1
InChIKeyJTHPQOAUKONLEW-MEFGGJRUSA-N
XLogP1.01
TPSA388.02 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.83
LogP ≤ 51.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Analyze (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide (CID 10102990) is (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide is CC[C@](C)(NC(=O)[C@@H]1CCCN1)C(=O)N[C@@](C)(CC)C(=O)NCCC(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@](C)(CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)NC(CC(C)C)CN1CCCN2CCCC21.
What is the InChIKey of (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide?
The InChIKey is JTHPQOAUKONLEW-MEFGGJRUSA-N. The full InChI is InChI=1S/C69H122N16O13/c1-21-66(17,82-59(97)68(19,23-3)75-50(88)45-30-27-34-70-45)56(94)71-35-33-47(86)72-41-48(87)74-61(7,8)52(90)77-64(13,14)55(93)81-69(20,24-4)58(96)80-63(11,12)53(91)78-62(9,10)54(92)79-65(15,16)60(98)85-39-26-25-31-46(85)51(89)76-67(18,22-2)57(95)73-44(40-43(5)6)42-84-38-29-37-83-36-28-32-49(83)84/h43-46,49,70H,21-42H2,1-20H3,(H,71,94)(H,72,86)(H,73,95)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)(H,80,96)(H,81,93)(H,82,97)/t44?,45-,46-,49?,66-,67-,68-,69-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide?
(2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide has a molecular weight of 1383.83 g/mol, XLogP of 1.01, 34 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[1-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]-1-[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[(2S)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-[3-[[(2S)-2-methyl-2-[[(2S)-2-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]propanoylamino]acetyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 10102990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).