N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

C62H111N11O14 — CID 3086533

IUPACN-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)CC(O)CC(C)CC(NC(=O)C1CC(C)CN1C(=O)C=C[C@H](C)CC)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CCCON)C(O)C(C)C
InChIInChI=1S/C62H111N11O14/c1-19-38(9)23-24-49(77)73-34-40(11)32-47(73)55(82)67-46(31-39(10)30-43(75)33-42(74)20-2)53(80)69-50(51(78)37(7)8)56(83)71-61(15,16)58(85)68-44(28-35(3)4)52(79)66-45(29-36(5)6)54(81)70-62(17,18)59(86)72-60(13,14)57(84)64-26-25-48(76)65-41(12)22-21-27-87-63/h23-24,35-41,43-47,50-51,75,78H,19-22,25-34,63H2,1-18H3,(H,64,84)(H,65,76)(H,66,79)(H,67,82)(H,68,85)(H,69,80)(H,70,81)(H,71,83)(H,72,86)/t38-,39?,40?,41?,43?,44?,45?,46?,47?,50?,51?/m1/s1
InChIKeyBHOASNRSZLVNJK-VSQDBKRNSA-N
MW1234.63 g/mol
LogP2.39
Rot. Bonds39

About N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 3086533) has the molecular formula C62H111N11O14 and a molecular weight of 1234.63 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID3086533
Molecular FormulaC62H111N11O14
Molecular Weight1234.63 g/mol
Exact Mass1233.83
IUPAC NameN-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)CC(O)CC(C)CC(NC(=O)C1CC(C)CN1C(=O)C=C[C@H](C)CC)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CCCON)C(O)C(C)C
InChIInChI=1S/C62H111N11O14/c1-19-38(9)23-24-49(77)73-34-40(11)32-47(73)55(82)67-46(31-39(10)30-43(75)33-42(74)20-2)53(80)69-50(51(78)37(7)8)56(83)71-61(15,16)58(85)68-44(28-35(3)4)52(79)66-45(29-36(5)6)54(81)70-62(17,18)59(86)72-60(13,14)57(84)64-26-25-48(76)65-41(12)22-21-27-87-63/h23-24,35-41,43-47,50-51,75,78H,19-22,25-34,63H2,1-18H3,(H,64,84)(H,65,76)(H,66,79)(H,67,82)(H,68,85)(H,69,80)(H,70,81)(H,71,83)(H,72,86)/t38-,39?,40?,41?,43?,44?,45?,46?,47?,50?,51?/m1/s1
InChIKeyBHOASNRSZLVNJK-VSQDBKRNSA-N
XLogP2.39
TPSA374.99 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.63
LogP ≤ 52.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 3086533) is N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide is CCC(=O)CC(O)CC(C)CC(NC(=O)C1CC(C)CN1C(=O)C=C[C@H](C)CC)C(=O)NC(C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CCCON)C(O)C(C)C.
What is the InChIKey of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is BHOASNRSZLVNJK-VSQDBKRNSA-N. The full InChI is InChI=1S/C62H111N11O14/c1-19-38(9)23-24-49(77)73-34-40(11)32-47(73)55(82)67-46(31-39(10)30-43(75)33-42(74)20-2)53(80)69-50(51(78)37(7)8)56(83)71-61(15,16)58(85)68-44(28-35(3)4)52(79)66-45(29-36(5)6)54(81)70-62(17,18)59(86)72-60(13,14)57(84)64-26-25-48(76)65-41(12)22-21-27-87-63/h23-24,35-41,43-47,50-51,75,78H,19-22,25-34,63H2,1-18H3,(H,64,84)(H,65,76)(H,66,79)(H,67,82)(H,68,85)(H,69,80)(H,70,81)(H,71,83)(H,72,86)/t38-,39?,40?,41?,43?,44?,45?,46?,47?,50?,51?/m1/s1.
What are the key properties of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?
N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 1234.63 g/mol, XLogP of 2.39, 39 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3086533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).