(6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid

C63H111N11O14 — CID 149288450

About (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid

(6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid (PubChem CID 149288450) has the molecular formula C63H111N11O14 and a molecular weight of 1246.64 g/mol. Its IUPAC name is (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid.

Molecular Properties

• Compound Name: (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid
• PubChem CID: 149288450
• Molecular Formula: C63H111N11O14
• Molecular Weight: 1246.64 g/mol
• Exact Mass: 1245.83
• IUPAC Name: (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid
• SMILES: CC[C@@H](NC(=O)C(C[C@@H](C)CC(O)C#CC(=O)O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)N)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C=O)C(C)C
• InChI: InChI=1S/C63H111N11O14/c1-24-45(59(84)68(17)33-51(77)69(18)46(27-35(2)3)57(82)67-53(39(10)11)62(87)70(19)47(28-36(4)5)55(80)65-42(15)34-75)66-56(81)48(32-41(14)31-44(76)25-26-52(78)79)71(20)63(88)54(40(12)13)74(23)61(86)50(30-38(8)9)73(22)60(85)49(29-37(6)7)72(21)58(83)43(16)64/h34-50,53-54,76H,24,27-33,64H2,1-23H3,(H,65,80)(H,66,81)(H,67,82)(H,78,79)/t41-,42+,43+,44?,45+,46+,47+,48?,49?,50+,53+,54+/m0/s1
• InChIKey: XUJFZTKULLMPIA-NDMWBTETSA-N
• XLogP: 2.20
• TPSA: 330.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.64
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid?

The IUPAC name of (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid (CID 149288450) is (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid.

What is the SMILES notation for (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid?

The canonical SMILES for (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid is CC[C@@H](NC(=O)C(C[C@@H](C)CC(O)C#CC(=O)O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)[C@@H](C)N)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C=O)C(C)C.

What is the InChIKey of (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid?

The InChIKey is XUJFZTKULLMPIA-NDMWBTETSA-N. The full InChI is InChI=1S/C63H111N11O14/c1-24-45(59(84)68(17)33-51(77)69(18)46(27-35(2)3)57(82)67-53(39(10)11)62(87)70(19)47(28-36(4)5)55(80)65-42(15)34-75)66-56(81)48(32-41(14)31-44(76)25-26-52(78)79)71(20)63(88)54(40(12)13)74(23)61(86)50(30-38(8)9)73(22)60(85)49(29-37(6)7)72(21)58(83)43(16)64/h34-50,53-54,76H,24,27-33,64H2,1-23H3,(H,65,80)(H,66,81)(H,67,82)(H,78,79)/t41-,42+,43+,44?,45+,46+,47+,48?,49?,50+,53+,54+/m0/s1.

What are the key properties of (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid?

(6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid has a molecular weight of 1246.64 g/mol, XLogP of 2.20, 36 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-aminopropanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-6-methyl-9-[[(2R)-1-[methyl-[2-[methyl-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-9-oxonon-2-ynoic acid is sourced from PubChem (CID 149288450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).