methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate

methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate (PubChem CID 123274980) has the molecular formula C59H105N9O13 and a molecular weight of 1148.54 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate.

Molecular Properties

Compound Name	methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate
PubChem CID	123274980
Molecular Formula	C59H105N9O13
Molecular Weight	1148.54 g/mol
Exact Mass	1147.78
IUPAC Name	methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate
SMILES	C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=O)[C@H](C(C)C)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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](N)C(C)C
InChI	InChI=1S/C59H105N9O13/c1-24-26-27-38(13)51(81-41(16)69)50(53(73)62-42(25-2)55(75)63(17)32-47(71)80-23)68(22)59(79)49(37(11)12)67(21)57(77)45(30-35(7)8)66(20)56(76)44(29-34(5)6)65(19)54(74)40(15)61-52(72)39(14)31-46(70)43(28-33(3)4)64(18)58(78)48(60)36(9)10/h24,26,33-40,42-45,48-51H,25,27-32,60H2,1-23H3,(H,61,72)(H,62,73)/b26-24+/t38-,39-,40-,42+,43+,44+,45+,48+,49+,50+,51-/m1/s1
InChIKey	IDNGXRXSSABZRD-CZWHWGHISA-N
XLogP	4.06
TPSA	275.75 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	34
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate (CID 123274980) is methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=O)[C@H](C(C)C)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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](N)C(C)C.

What is the InChIKey of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

The InChIKey is IDNGXRXSSABZRD-CZWHWGHISA-N. The full InChI is InChI=1S/C59H105N9O13/c1-24-26-27-38(13)51(81-41(16)69)50(53(73)62-42(25-2)55(75)63(17)32-47(71)80-23)68(22)59(79)49(37(11)12)67(21)57(77)45(30-35(7)8)66(20)56(76)44(29-34(5)6)65(19)54(74)40(15)61-52(72)39(14)31-46(70)43(28-33(3)4)64(18)58(78)48(60)36(9)10/h24,26,33-40,42-45,48-51H,25,27-32,60H2,1-23H3,(H,61,72)(H,62,73)/b26-24+/t38-,39-,40-,42+,43+,44+,45+,48+,49+,50+,51-/m1/s1.

What are the key properties of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate?

Where does this data come from?

All data for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-2,7-dimethyl-4-oxooctanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate is sourced from PubChem (CID 123274980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).