methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate

C63H113N11O12 — CID 160723901

About methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate

methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate (PubChem CID 160723901) has the molecular formula C63H113N11O12 and a molecular weight of 1216.66 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate
• PubChem CID: 160723901
• Molecular Formula: C63H113N11O12
• Molecular Weight: 1216.66 g/mol
• Exact Mass: 1215.86
• IUPAC Name: methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate
• SMILES: C/C=C/C[C@@H](C)[C@H]1CC(C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC
• InChI: InChI=1S/C63H113N11O12/c1-25-27-28-40(13)44-33-41(14)52(63(85)74(23)53(44)57(79)67-45(26-2)59(81)69(18)34-50(75)86-24)73(22)61(83)49(32-38(9)10)72(21)60(82)48(31-37(7)8)71(20)58(80)43(16)66-54(76)42(15)65-56(78)47(30-36(5)6)70(19)62(84)51(39(11)12)68-55(77)46(64-17)29-35(3)4/h25,27,35-49,51-53,64H,26,28-34H2,1-24H3,(H,65,78)(H,66,76)(H,67,79)(H,68,77)/b27-25+/t40-,41?,42+,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+/m1/s1
• InChIKey: UQAVGMPSXPIXDZ-HXIUDBTDSA-N
• XLogP: 3.83
• TPSA: 276.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.66
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate (CID 160723901) is methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate is C/C=C/C[C@@H](C)[C@H]1CC(C)[C@H](N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC.

What is the InChIKey of methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate?

The InChIKey is UQAVGMPSXPIXDZ-HXIUDBTDSA-N. The full InChI is InChI=1S/C63H113N11O12/c1-25-27-28-40(13)44-33-41(14)52(63(85)74(23)53(44)57(79)67-45(26-2)59(81)69(18)34-50(75)86-24)73(22)61(83)49(32-38(9)10)72(21)60(82)48(31-37(7)8)71(20)58(80)43(16)66-54(76)42(15)65-56(78)47(30-36(5)6)70(19)62(84)51(39(11)12)68-55(77)46(64-17)29-35(3)4/h25,27,35-49,51-53,64H,26,28-34H2,1-24H3,(H,65,78)(H,66,76)(H,67,79)(H,68,77)/b27-25+/t40-,41?,42+,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+/m1/s1.

What are the key properties of methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate?

methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate has a molecular weight of 1216.66 g/mol, XLogP of 3.83, 33 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[(2S,3R,6S)-3-[(E,2R)-hex-4-en-2-yl]-1,5-dimethyl-6-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-7-oxoazepane-2-carbonyl]amino]butanoyl]-methylamino]acetate is sourced from PubChem (CID 160723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).